Project ID: plumID:25.019
Source: templates/template_TRPcage_OneOPES/5/plumed.dat
Originally used with PLUMED version: 2.9.1
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
Click on the labels of the actions for more information on what each action computes
#RESTART MOLINFOThis command is used to provide information on the molecules that are present in your system. More details MOLTYPE what kind of molecule is contained in the pdb file - usually not needed since protein/RNA/DNA are compatible=protein STRUCTUREa file in pdb format containing a reference structure=folded.pdb WO: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=273-6425:4 WH: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=274-6426:4,275-6427:4 rmsd_ca: RMSDCalculate the RMSD with respect to a reference structure. More details REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=foldedCA.pdb TYPE the manner in which RMSD alignment is performed=OPTIMAL # Distance between pairs of atoms of residues 7 and 3 cont_H_98-O_45: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=98 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=45 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-D_H_98-N_97: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=98,97 H-A_H_98-O_45: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=98,45 H-B_H_98-C_44: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=98,44 D-A_N_97-O_45: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=97,45 A-B_O_45-C_44: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=45,44 ang_DHA_hbond_H_98-O_45: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_97-O_45,H-D_H_98-N_97,H-A_H_98-O_45 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_98-O_45: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_98-C_44,H-A_H_98-O_45,A-B_O_45-C_44 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_98-O_45: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_98-O_45,ang_DHA_hbond_H_98-O_45,ang_BAH_hbond_H_98-O_45 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_98-O_45: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=44,45,46 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_98-O_45: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=97,98,99 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_98-O_45: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_98-O_45 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_98-O_45: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_98-O_45 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 6 and 2 cont_H_74-O_24: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=74 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=24 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-D_H_74-N_73: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=74,73 H-A_H_74-O_24: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=74,24 H-B_H_74-C_23: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=74,23 D-A_N_73-O_24: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=73,24 A-B_O_24-C_23: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=24,23 ang_DHA_hbond_H_74-O_24: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_73-O_24,H-D_H_74-N_73,H-A_H_74-O_24 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_74-O_24: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_74-C_23,H-A_H_74-O_24,A-B_O_24-C_23 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_74-O_24: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_74-O_24,ang_DHA_hbond_H_74-O_24,ang_BAH_hbond_H_74-O_24 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_74-O_24: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=23,24,25 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_74-O_24: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=73,74,75 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_74-O_24: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_74-O_24 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_74-O_24: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_74-O_24 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 5 and 1 cont_H_57-O_14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=57 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=14 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-D_H_57-N_56: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=57,56 H-A_H_57-O_14: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=57,14 H-B_H_57-C_13: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=57,13 D-A_N_56-O_14: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=56,14 A-B_O_14-C_13: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=14,13 ang_DHA_hbond_H_57-O_14: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_56-O_14,H-D_H_57-N_56,H-A_H_57-O_14 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_57-O_14: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_57-C_13,H-A_H_57-O_14,A-B_O_14-C_13 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_57-O_14: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_57-O_14,ang_DHA_hbond_H_57-O_14,ang_BAH_hbond_H_57-O_14 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_57-O_14: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=13,14,15 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_57-O_14: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=56,57,58 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_57-O_14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_57-O_14 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_57-O_14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_57-O_14 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 8 and 4 cont_H_117-O_55: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=117 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=55 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-D_H_117-N_116: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=117,116 H-A_H_117-O_55: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=117,55 H-B_H_117-C_54: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=117,54 D-A_N_116-O_55: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=116,55 A-B_O_55-C_54: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=55,54 ang_DHA_hbond_H_117-O_55: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_116-O_55,H-D_H_117-N_116,H-A_H_117-O_55 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_117-O_55: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_117-C_54,H-A_H_117-O_55,A-B_O_55-C_54 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_117-O_55: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_117-O_55,ang_DHA_hbond_H_117-O_55,ang_BAH_hbond_H_117-O_55 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_117-O_55: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=54,55,56 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_117-O_55: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=116,117,118 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_117-O_55: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_117-O_55 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_117-O_55: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_117-O_55 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 6 and 16 cont_HE1_84-O_218: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=84 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=218 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-D_HE1_84-NE1_83: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=84,83 H-A_HE1_84-O_218: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=84,218 H-B_HE1_84-C_217: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=84,217 D-A_NE1_83-O_218: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=83,218 A-B_O_218-C_217: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=218,217 ang_DHA_hbond_HE1_84-O_218: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_NE1_83-O_218,H-D_HE1_84-NE1_83,H-A_HE1_84-O_218 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_HE1_84-O_218: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_HE1_84-C_217,H-A_HE1_84-O_218,A-B_O_218-C_217 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_HE1_84-O_218: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_HE1_84-O_218,ang_DHA_hbond_HE1_84-O_218,ang_BAH_hbond_HE1_84-O_218 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_HE1_84-O_218: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=217,218,219 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_HE1_84-O_218: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=83,84,85 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_HE1_84-O_218: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_HE1_84-O_218 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_HE1_84-O_218: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_HE1_84-O_218 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 11 and 6 cont_H_146-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=146 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=96 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-D_H_146-N_145: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=146,145 H-A_H_146-O_96: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=146,96 H-B_H_146-C_95: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=146,95 D-A_N_145-O_96: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=145,96 A-B_O_96-C_95: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=96,95 ang_DHA_hbond_H_146-O_96: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_145-O_96,H-D_H_146-N_145,H-A_H_146-O_96 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_146-O_96: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_146-C_95,H-A_H_146-O_96,A-B_O_96-C_95 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_146-O_96: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_146-O_96,ang_DHA_hbond_H_146-O_96,ang_BAH_hbond_H_146-O_96 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_146-O_96: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=95,96,97 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_146-O_96: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=145,146,147 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_146-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_146-O_96 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_146-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_146-O_96 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 9 and 5 cont_H_127-O_72: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=127 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=72 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-D_H_127-N_126: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=127,126 H-A_H_127-O_72: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=127,72 H-B_H_127-C_71: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=127,71 D-A_N_126-O_72: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=126,72 A-B_O_72-C_71: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=72,71 ang_DHA_hbond_H_127-O_72: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_126-O_72,H-D_H_127-N_126,H-A_H_127-O_72 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_127-O_72: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_127-C_71,H-A_H_127-O_72,A-B_O_72-C_71 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_127-O_72: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_127-O_72,ang_DHA_hbond_H_127-O_72,ang_BAH_hbond_H_127-O_72 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_127-O_72: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=71,72,73 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_127-O_72: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=126,127,128 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_127-O_72: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_127-O_72 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_127-O_72: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_127-O_72 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 13 and 10 cont_H_167-O_144: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=167 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=144 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-D_H_167-N_166: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=167,166 H-A_H_167-O_144: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=167,144 H-B_H_167-C_143: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=167,143 D-A_N_166-O_144: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=166,144 A-B_O_144-C_143: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=144,143 ang_DHA_hbond_H_167-O_144: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_166-O_144,H-D_H_167-N_166,H-A_H_167-O_144 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_167-O_144: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_167-C_143,H-A_H_167-O_144,A-B_O_144-C_143 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_167-O_144: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_167-O_144,ang_DHA_hbond_H_167-O_144,ang_BAH_hbond_H_167-O_144 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_167-O_144: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=143,144,145 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_167-O_144: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=166,167,168 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_167-O_144: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_167-O_144 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_167-O_144: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_167-O_144 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 10 and 7 cont_H_139-O_115: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=139 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=115 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-D_H_139-N_138: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=139,138 H-A_H_139-O_115: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=139,115 H-B_H_139-C_114: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=139,114 D-A_N_138-O_115: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=138,115 A-B_O_115-C_114: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=115,114 ang_DHA_hbond_H_139-O_115: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_138-O_115,H-D_H_139-N_138,H-A_H_139-O_115 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_139-O_115: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_139-C_114,H-A_H_139-O_115,A-B_O_115-C_114 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_139-O_115: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_139-O_115,ang_DHA_hbond_H_139-O_115,ang_BAH_hbond_H_139-O_115 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_139-O_115: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=114,115,116 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_139-O_115: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=138,139,140 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_139-O_115: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_139-O_115 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_139-O_115: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_139-O_115 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 6 and 3 cont_H_74-O_45: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=74 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=45 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-A_H_74-O_45: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=74,45 H-B_H_74-C_44: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=74,44 D-A_N_73-O_45: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=73,45 ang_DHA_hbond_H_74-O_45: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_73-O_45,H-D_H_74-N_73,H-A_H_74-O_45 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_74-O_45: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_74-C_44,H-A_H_74-O_45,A-B_O_45-C_44 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_74-O_45: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_74-O_45,ang_DHA_hbond_H_74-O_45,ang_BAH_hbond_H_74-O_45 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_74-O_45: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=44,45,46 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_74-O_45: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=73,74,75 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_74-O_45: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_74-O_45 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_74-O_45: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_74-O_45 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 6 and 17 cont_HE1_84-O_232: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=84 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=232 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-A_HE1_84-O_232: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=84,232 H-B_HE1_84-C_231: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=84,231 D-A_NE1_83-O_232: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=83,232 A-B_O_232-C_231: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=232,231 ang_DHA_hbond_HE1_84-O_232: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_NE1_83-O_232,H-D_HE1_84-NE1_83,H-A_HE1_84-O_232 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_HE1_84-O_232: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_HE1_84-C_231,H-A_HE1_84-O_232,A-B_O_232-C_231 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_HE1_84-O_232: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_HE1_84-O_232,ang_DHA_hbond_HE1_84-O_232,ang_BAH_hbond_HE1_84-O_232 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_HE1_84-O_232: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=231,232,233 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_HE1_84-O_232: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=83,84,85 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_HE1_84-O_232: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_HE1_84-O_232 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_HE1_84-O_232: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_HE1_84-O_232 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 5 and 2 cont_H_57-O_24: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=57 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=24 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-A_H_57-O_24: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=57,24 H-B_H_57-C_23: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=57,23 D-A_N_56-O_24: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=56,24 ang_DHA_hbond_H_57-O_24: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_56-O_24,H-D_H_57-N_56,H-A_H_57-O_24 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_57-O_24: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_57-C_23,H-A_H_57-O_24,A-B_O_24-C_23 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_57-O_24: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_57-O_24,ang_DHA_hbond_H_57-O_24,ang_BAH_hbond_H_57-O_24 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_57-O_24: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=23,24,25 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_57-O_24: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=56,57,58 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_57-O_24: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_57-O_24 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_57-O_24: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_57-O_24 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 7 and 4 cont_H_98-O_55: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=98 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=55 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-A_H_98-O_55: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=98,55 H-B_H_98-C_54: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=98,54 D-A_N_97-O_55: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=97,55 ang_DHA_hbond_H_98-O_55: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_97-O_55,H-D_H_98-N_97,H-A_H_98-O_55 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_98-O_55: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_98-C_54,H-A_H_98-O_55,A-B_O_55-C_54 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_98-O_55: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_98-O_55,ang_DHA_hbond_H_98-O_55,ang_BAH_hbond_H_98-O_55 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_98-O_55: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=54,55,56 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_98-O_55: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=97,98,99 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_98-O_55: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_98-O_55 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_98-O_55: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_98-O_55 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 4 and 1 cont_H_47-O_14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=47 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=14 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-D_H_47-N_46: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=47,46 H-A_H_47-O_14: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=47,14 H-B_H_47-C_13: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=47,13 D-A_N_46-O_14: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=46,14 ang_DHA_hbond_H_47-O_14: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_46-O_14,H-D_H_47-N_46,H-A_H_47-O_14 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_47-O_14: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_47-C_13,H-A_H_47-O_14,A-B_O_14-C_13 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_47-O_14: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_47-O_14,ang_DHA_hbond_H_47-O_14,ang_BAH_hbond_H_47-O_14 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_47-O_14: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=13,14,15 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_47-O_14: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=46,47,48 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_47-O_14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_47-O_14 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_47-O_14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_47-O_14 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 9 and 6 cont_H_127-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=127 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=96 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-A_H_127-O_96: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=127,96 H-B_H_127-C_95: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=127,95 D-A_N_126-O_96: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=126,96 ang_DHA_hbond_H_127-O_96: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_126-O_96,H-D_H_127-N_126,H-A_H_127-O_96 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_127-O_96: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_127-C_95,H-A_H_127-O_96,A-B_O_96-C_95 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_127-O_96: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_127-O_96,ang_DHA_hbond_H_127-O_96,ang_BAH_hbond_H_127-O_96 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_127-O_96: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=95,96,97 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_127-O_96: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=126,127,128 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_127-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_127-O_96 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_127-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_127-O_96 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 8 and 5 cont_H_117-O_72: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=117 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=72 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-A_H_117-O_72: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=117,72 H-B_H_117-C_71: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=117,71 D-A_N_116-O_72: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=116,72 ang_DHA_hbond_H_117-O_72: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_116-O_72,H-D_H_117-N_116,H-A_H_117-O_72 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_117-O_72: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_117-C_71,H-A_H_117-O_72,A-B_O_72-C_71 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_117-O_72: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_117-O_72,ang_DHA_hbond_H_117-O_72,ang_BAH_hbond_H_117-O_72 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_117-O_72: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=71,72,73 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_117-O_72: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=116,117,118 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_117-O_72: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_117-O_72 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_117-O_72: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_117-O_72 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 10 and 6 cont_H_139-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=139 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=96 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-A_H_139-O_96: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=139,96 H-B_H_139-C_95: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=139,95 D-A_N_138-O_96: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=138,96 ang_DHA_hbond_H_139-O_96: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_138-O_96,H-D_H_139-N_138,H-A_H_139-O_96 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_139-O_96: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_139-C_95,H-A_H_139-O_96,A-B_O_96-C_95 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_139-O_96: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_139-O_96,ang_DHA_hbond_H_139-O_96,ang_BAH_hbond_H_139-O_96 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_139-O_96: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=95,96,97 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_139-O_96: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=138,139,140 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_139-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_139-O_96 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_139-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_139-O_96 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 14 and 10 cont_H_178-O_144: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=178 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=144 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-D_H_178-N_177: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=178,177 H-A_H_178-O_144: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=178,144 H-B_H_178-C_143: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=178,143 D-A_N_177-O_144: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=177,144 ang_DHA_hbond_H_178-O_144: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_177-O_144,H-D_H_178-N_177,H-A_H_178-O_144 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_178-O_144: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_178-C_143,H-A_H_178-O_144,A-B_O_144-C_143 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_178-O_144: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_178-O_144,ang_DHA_hbond_H_178-O_144,ang_BAH_hbond_H_178-O_144 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_178-O_144: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=143,144,145 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_178-O_144: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=177,178,179 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_178-O_144: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_178-O_144 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_178-O_144: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_178-O_144 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 14 and 11 cont_H_178-O_151: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=178 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=151 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-A_H_178-O_151: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=178,151 H-B_H_178-C_150: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=178,150 D-A_N_177-O_151: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=177,151 A-B_O_151-C_150: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=151,150 ang_DHA_hbond_H_178-O_151: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_177-O_151,H-D_H_178-N_177,H-A_H_178-O_151 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_178-O_151: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_178-C_150,H-A_H_178-O_151,A-B_O_151-C_150 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_178-O_151: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_178-O_151,ang_DHA_hbond_H_178-O_151,ang_BAH_hbond_H_178-O_151 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_178-O_151: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=150,151,152 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_178-O_151: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=177,178,179 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_178-O_151: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_178-O_151 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_178-O_151: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_178-O_151 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 16 and 14 cont_H_196-OG_184: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=196 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=184 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-D_H_196-N_195: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=196,195 H-A_H_196-OG_184: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=196,184 H-B_H_196-CB_181: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=196,181 D-A_N_195-OG_184: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=195,184 A-B_OG_184-CB_181: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=184,181 ang_DHA_hbond_H_196-OG_184: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_195-OG_184,H-D_H_196-N_195,H-A_H_196-OG_184 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_196-OG_184: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_196-CB_181,H-A_H_196-OG_184,A-B_OG_184-CB_181 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_196-OG_184: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_196-OG_184,ang_DHA_hbond_H_196-OG_184,ang_BAH_hbond_H_196-OG_184 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_196-OG_184: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=181,184,185 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_196-OG_184: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=195,196,197 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_196-OG_184: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_196-OG_184 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_196-OG_184: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_196-OG_184 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 11 and 7 cont_H_146-O_115: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=146 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=115 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-A_H_146-O_115: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=146,115 H-B_H_146-C_114: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=146,114 D-A_N_145-O_115: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=145,115 ang_DHA_hbond_H_146-O_115: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_145-O_115,H-D_H_146-N_145,H-A_H_146-O_115 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_146-O_115: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_146-C_114,H-A_H_146-O_115,A-B_O_115-C_114 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_146-O_115: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_146-O_115,ang_DHA_hbond_H_146-O_115,ang_BAH_hbond_H_146-O_115 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_146-O_115: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=114,115,116 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_146-O_115: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=145,146,147 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_146-O_115: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_146-O_115 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_146-O_115: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_146-O_115 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 4 and 4 cont_H_47-O_55: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=47 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=55 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-A_H_47-O_55: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=47,55 H-B_H_47-C_54: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=47,54 D-A_N_46-O_55: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=46,55 ang_DHA_hbond_H_47-O_55: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_46-O_55,H-D_H_47-N_46,H-A_H_47-O_55 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_47-O_55: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_47-C_54,H-A_H_47-O_55,A-B_O_55-C_54 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_47-O_55: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_47-O_55,ang_DHA_hbond_H_47-O_55,ang_BAH_hbond_H_47-O_55 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_47-O_55: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=54,55,56 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_47-O_55: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=46,47,48 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_47-O_55: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_47-O_55 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_47-O_55: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_47-O_55 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 3 and 3 cont_H_26-O_45: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=26 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=45 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-D_H_26-N_25: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=26,25 H-A_H_26-O_45: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=26,45 H-B_H_26-C_44: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=26,44 D-A_N_25-O_45: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=25,45 ang_DHA_hbond_H_26-O_45: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_25-O_45,H-D_H_26-N_25,H-A_H_26-O_45 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_26-O_45: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_26-C_44,H-A_H_26-O_45,A-B_O_45-C_44 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_26-O_45: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_26-O_45,ang_DHA_hbond_H_26-O_45,ang_BAH_hbond_H_26-O_45 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_26-O_45: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=44,45,46 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_26-O_45: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=25,26,27 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_26-O_45: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_26-O_45 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_26-O_45: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_26-O_45 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 2 and 2 cont_H_16-O_24: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=16 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=24 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-D_H_16-N_15: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=16,15 H-A_H_16-O_24: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=16,24 H-B_H_16-C_23: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=16,23 D-A_N_15-O_24: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=15,24 ang_DHA_hbond_H_16-O_24: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_15-O_24,H-D_H_16-N_15,H-A_H_16-O_24 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_16-O_24: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_16-C_23,H-A_H_16-O_24,A-B_O_24-C_23 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_16-O_24: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_16-O_24,ang_DHA_hbond_H_16-O_24,ang_BAH_hbond_H_16-O_24 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_16-O_24: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=23,24,25 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_16-O_24: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=15,16,17 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_16-O_24: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_16-O_24 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_16-O_24: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_16-O_24 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 7 and 7 cont_H_98-O_115: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=98 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=115 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-A_H_98-O_115: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=98,115 H-B_H_98-C_114: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=98,114 D-A_N_97-O_115: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=97,115 ang_DHA_hbond_H_98-O_115: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_97-O_115,H-D_H_98-N_97,H-A_H_98-O_115 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_98-O_115: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_98-C_114,H-A_H_98-O_115,A-B_O_115-C_114 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_98-O_115: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_98-O_115,ang_DHA_hbond_H_98-O_115,ang_BAH_hbond_H_98-O_115 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_98-O_115: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=114,115,116 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_98-O_115: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=97,98,99 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_98-O_115: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_98-O_115 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_98-O_115: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_98-O_115 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 5 and 5 cont_H_57-O_72: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=57 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=72 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-A_H_57-O_72: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=57,72 H-B_H_57-C_71: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=57,71 D-A_N_56-O_72: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=56,72 ang_DHA_hbond_H_57-O_72: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_56-O_72,H-D_H_57-N_56,H-A_H_57-O_72 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_57-O_72: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_57-C_71,H-A_H_57-O_72,A-B_O_72-C_71 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_57-O_72: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_57-O_72,ang_DHA_hbond_H_57-O_72,ang_BAH_hbond_H_57-O_72 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_57-O_72: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=71,72,73 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_57-O_72: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=56,57,58 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_57-O_72: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_57-O_72 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_57-O_72: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_57-O_72 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Distance between pairs of atoms of residues 6 and 6 cont_H_74-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=74 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=96 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} H-A_H_74-O_96: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=74,96 H-B_H_74-C_95: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=74,95 D-A_N_73-O_96: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=73,96 ang_DHA_hbond_H_74-O_96: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=D-A_N_73-O_96,H-D_H_74-N_73,H-A_H_74-O_96 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ang_BAH_hbond_H_74-O_96: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=H-B_H_74-C_95,H-A_H_74-O_96,A-B_O_96-C_95 FUNCthe function you wish to evaluate=x/(y+z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO hbond_H_74-O_96: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_74-O_96,ang_DHA_hbond_H_74-O_96,ang_BAH_hbond_H_74-O_96 FUNCthe function you wish to evaluate=x*y*z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO VA_H_74-O_96: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=95,96,97 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 VH_H_74-O_96: GHOSTCalculate the absolute position of a ghost atom with fixed coordinates in the local reference frame formed by three atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=73,74,75 COORDINATEScoordinates of the ghost atom in the local reference frame=0.25,0.0,0.0 NWH_H_74-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_74-O_96 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_H_74-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_74-O_96 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_74-O_24: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_74-O_24 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=15,97,55,72,96,67,116,247,1,68,83,126,260,115,11,12,232,38,261,145,246,214,134,233,135,211,138,208,125,137,271,218,272,151,152,144,219,184,268,195,177,166,188,165,187,194,173,176, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_74-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_74-O_96 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=15,97,55,72,96,67,116,247,1,68,83,126,260,115,11,12,232,38,261,145,246,214,134,233,135,211,138,208,125,137,271,218,272,151,152,144,219,184,268,195,177,166,188,165,187,194,173,176, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_74-O_45: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_74-O_45 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=15,97,55,72,96,67,116,247,1,68,83,126,260,115,11,12,232,38,261,145,246,214,134,233,135,211,138,208,125,137,271,218,272,151,152,144,219,184,268,195,177,166,188,165,187,194,173,176, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_139-O_115: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_139-O_115 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=97,145,137,72,144,55,73,135,134,45,56,151,152,184,83,173,166,177,46,24,214,208,68,211,176,67,165,218,25,14,188,187,195,38,232,233,15,247,219,1,194,246,260,11,12,261,271,272,268, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_139-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_139-O_96 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=97,145,137,72,144,55,73,135,134,45,56,151,152,184,83,173,166,177,46,24,214,208,68,211,176,67,165,218,25,14,188,187,195,38,232,233,15,247,219,1,194,246,260,11,12,261,271,272,268, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_146-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_146-O_96 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=72,73,144,125,151,83,134,152,184,135,55,45,177,214,208,56,166,211,218,24,173,195,46,188,232,165,187,176,25,233,219,247,68,67,38,14,194,246,15,260,1,261,11,12,268,271,272, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_146-O_115: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_146-O_115 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=72,73,144,125,151,83,134,152,184,135,55,45,177,214,208,56,166,211,218,24,173,195,46,188,232,165,187,176,25,233,219,247,68,67,38,14,194,246,15,260,1,261,11,12,268,271,272, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_127-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_127-O_96 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=56,115,125,138,134,135,45,137,145,24,46,68,67,83,214,14,25,144,211,208,151,184,152,15,218,232,247,1,177,166,195,233,38,173,188,219,187,246,165,176,11,12,260,194,261,271,272,268, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_127-O_72: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_127-O_72 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=56,115,125,138,134,135,45,137,145,24,46,68,67,83,214,14,25,144,211,208,151,184,152,15,218,232,247,1,177,166,195,233,38,173,188,219,187,246,165,176,11,12,260,194,261,271,272,268, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_26-O_45: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_26-O_45 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=14,46,24,12,11,1,45,56,260,73,247,271,261,272,55,97,67,38,72,246,68,268,96,116,83,232,233,115,126,145,214,211,208,218,134,135,219,138,125,152,151,137,144,184,195,166,177,165,194,188,187,173,176, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_178-O_151: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_178-O_151 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=173,188,176,187,138,137,83,195,218,96,115,194,97,126,208,219,232,211,116,125,214,233,134,135,73,72,45,247,38,55,246,24,56,46,25,260,68,67,14,261,15,268,271,272,1,11,12, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_178-O_144: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_178-O_144 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=173,188,176,187,138,137,83,195,218,96,115,194,97,126,208,219,232,211,116,125,214,233,134,135,73,72,45,247,38,55,246,24,56,46,25,260,68,67,14,261,15,268,271,272,1,11,12, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_57-O_72: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_57-O_72 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=45,73,55,67,11,12,72,68,97,116,96,126,247,115,260,83,134,261,135,38,125,214,271,138,145,272,246,232,211,208,137,233,151,268,218,152,144,184,219,195,177,166,188,165,187,173,194,176, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_57-O_14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_57-O_14 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=45,73,55,67,11,12,72,68,97,116,96,126,247,115,260,83,134,261,135,38,125,214,271,138,145,272,246,232,211,208,137,233,151,268,218,152,144,184,219,195,177,166,188,165,187,173,194,176, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_57-O_24: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_57-O_24 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=45,73,55,67,11,12,72,68,97,116,96,126,247,115,260,83,134,261,135,38,125,214,271,138,145,272,246,232,211,208,137,233,151,268,218,152,144,184,219,195,177,166,188,165,187,173,194,176, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_167-O_144: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_167-O_144 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=177,165,138,176,115,184,137,96,188,97,83,126,187,116,125,218,195,72,73,45,135,134,194,208,219,38,233,55,232,214,211,56,46,247,24,246,25,260,14,68,67,15,261,1,268,271,272,11,12, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_HE1_84-O_218: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_HE1_84-O_218 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=151,194,184,188,208,152,187,246,145,247,177,211,165,96,214,166,144,137,97,176,73,138,260,72,24,45,134,126,173,261,115,135,38,116,25,268,56,55,125,46,272,271,15,14,68,67,1,11,12, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_HE1_84-O_232: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_HE1_84-O_232 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=151,194,184,188,208,152,187,246,145,247,177,211,165,96,214,166,144,137,97,176,73,138,260,72,24,45,134,126,173,261,115,135,38,116,25,268,56,55,125,46,272,271,15,14,68,67,1,11,12, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_47-O_14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_47-O_14 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=12,11,45,1,56,24,55,73,97,67,72,116,68,38,260,247,96,261,115,271,272,126,83,246,145,125,232,233,138,268,134,135,214,152,211,137,208,151,218,144,219,184,195,166,177,165,173,188,187,194,176, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_47-O_55: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_47-O_55 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=12,11,45,1,56,24,55,73,97,67,72,116,68,38,260,247,96,261,115,271,272,126,83,246,145,125,232,233,138,268,134,135,214,152,211,137,208,151,218,144,219,184,195,166,177,165,173,188,187,194,176, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_16-O_24: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_16-O_24 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=1,14,25,11,12,24,46,56,67,45,271,272,73,261,260,68,247,55,72,97,268,246,96,38,116,232,83,233,214,126,211,208,134,115,135,145,218,219,125,138,137,151,152,184,195,144,194,177,166,173,188,187,165,176, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_117-O_55: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_117-O_55 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=96,126,115,24,14,125,25,67,68,138,145,15,135,134,137,1,83,144,11,12,38,214,152,151,247,211,208,184,232,218,233,260,166,177,246,173,261,195,219,165,188,187,176,271,272,194,268, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_117-O_72: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_117-O_72 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=96,126,115,24,14,125,25,67,68,138,145,15,135,134,137,1,83,144,11,12,38,214,152,151,247,211,208,184,232,218,233,260,166,177,246,173,261,195,219,165,188,187,176,271,272,194,268, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_98-O_55: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_98-O_55 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=116,72,96,14,115,15,126,83,38,145,247,67,138,1,125,68,152,260,11,12,137,151,144,134,232,135,233,246,214,218,208,211,261,184,166,219,271,177,272,195,165,173,268,188,187,176,194, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_98-O_115: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_98-O_115 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=116,72,96,14,115,15,126,83,38,145,247,67,138,1,125,68,152,260,11,12,137,151,144,134,232,135,233,246,214,218,208,211,261,184,166,219,271,177,272,195,165,173,268,188,187,176,194, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_98-O_45: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_98-O_45 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=116,72,96,14,115,15,126,83,38,145,247,67,138,1,125,68,152,260,11,12,137,151,144,134,232,135,233,246,214,218,208,211,261,184,166,219,271,177,272,195,165,173,268,188,187,176,194, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_H_196-OG_184: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_196-OG_184 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=194,83,165,176,152,166,145,219,208,144,137,211,96,232,138,214,173,233,134,126,97,135,115,73,72,247,246,125,116,45,24,55,38,56,260,25,46,261,68,67,14,268,15,272,271,1,11,12, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_HE1_84-O_218: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_HE1_84-O_218 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=163,244,201,82,198,200,149,89,203,189,204,235,239,185,222,148,192,242,221,178,155,228,250,227,146,158,182,161,183,238,191,225,167,207,91,93,224,241,154,249,79,206,209,160,78,76,180,157,212,169,100,253,141,215,258,98,213,252,131,142,139,216,105,113,172,111,112,74,132,28,256,171,39,36,174,127,41,255,34,103,43,102,129,262,117,109,108,107,31,61,269,264,30,26,119,49,59,57,18,20,21,22,267,62,47,122,123,121,266,64,65,69,16,51,52,53,70,9,6,8,2,4,3, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_196-OG_184: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_196-OG_184 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=180,201,203,204,149,200,84,146,141,209,206,82,198,207,191,192,167,148,131,212,163,87,215,142,139,169,132,76,172,213,216,129,154,171,155,174,221,222,230,127,79,100,160,244,89,161,236,78,158,93,250,157,98,91,224,225,74,227,228,242,117,235,239,249,113,105,253,111,112,119,102,103,241,238,122,28,61,123,252,59,121,258,256,109,108,107,62,36,64,57,65,255,39,34,49,41,69,18,43,31,262,47,26,70,20,21,22,30,52,53,51,269,264,16,267,266,9,2,4,6,3,8, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_26-O_45: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_26-O_45 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=79,76,47,109,108,57,107,111,113,112,91,43,34,30,59,31,249,127,252,26,146,250,53,52,51,149,41,36,253,148,82,62,61,155,119,122,121,139,244,18,123,39,89,242,132,84,64,154,87,65,255,131,256,20,21,22,241,142,158,16,9,129,157,141,69,239,258,8,2,163,6,4,185,3,236,215,167,216,70,209,238,213,201,161,212,178,182,200,160,203,207,204,183,235,262,206,196,230,264,227,189,198,174,221,172,180,171,228,169,269,224,222,267,192,266,225,191, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_74-O_45: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_74-O_45 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=79,76,47,109,108,57,107,111,113,112,91,43,34,30,59,31,249,127,252,26,146,250,53,52,51,149,41,36,253,148,82,62,61,155,119,122,121,139,244,18,123,39,89,242,132,84,64,154,87,65,255,131,256,20,21,22,241,142,158,16,9,129,157,141,69,239,258,8,2,163,6,4,185,3,236,215,167,216,70,209,238,213,201,161,212,178,182,200,160,203,207,204,183,235,262,206,196,230,264,227,189,198,174,221,172,180,171,228,169,269,224,222,267,192,266,225,191, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_98-O_45: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_98-O_45 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=79,76,47,109,108,57,107,111,113,112,91,43,34,30,59,31,249,127,252,26,146,250,53,52,51,149,41,36,253,148,82,62,61,155,119,122,121,139,244,18,123,39,89,242,132,84,64,154,87,65,255,131,256,20,21,22,241,142,158,16,9,129,157,141,69,239,258,8,2,163,6,4,185,3,236,215,167,216,70,209,238,213,201,161,212,178,182,200,160,203,207,204,183,235,262,206,196,230,264,227,189,198,174,221,172,180,171,228,169,269,224,222,267,192,266,225,191, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_98-O_115: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_98-O_115 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=102,141,117,127,148,103,129,154,113,112,111,105,98,149,123,121,122,155,167,132,107,109,108,131,76,174,93,157,178,172,49,182,185,59,171,91,78,158,160,74,183,163,79,89,82,169,161,180,87,84,57,61,28,53,52,51,189,64,62,47,65,196,215,41,216,36,209,43,39,250,34,244,201,69,249,213,203,212,204,30,200,242,253,206,207,252,70,31,26,192,18,239,236,191,198,241,230,256,238,9,255,235,20,2,21,22,221,4,3,16,258,222,8,6,227,228,224,225,262,264,269,267,266, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_146-O_115: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_146-O_115 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=102,141,117,127,148,103,129,154,113,112,111,105,98,149,123,121,122,155,167,132,107,109,108,131,76,174,93,157,178,172,49,182,185,59,171,91,78,158,160,74,183,163,79,89,82,169,161,180,87,84,57,61,28,53,52,51,189,64,62,47,65,196,215,41,216,36,209,43,39,250,34,244,201,69,249,213,203,212,204,30,200,242,253,206,207,252,70,31,26,192,18,239,236,191,198,241,230,256,238,9,255,235,20,2,21,22,221,4,3,16,258,222,8,6,227,228,224,225,262,264,269,267,266, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_139-O_115: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_139-O_115 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=102,141,117,127,148,103,129,154,113,112,111,105,98,149,123,121,122,155,167,132,107,109,108,131,76,174,93,157,178,172,49,182,185,59,171,91,78,158,160,74,183,163,79,89,82,169,161,180,87,84,57,61,28,53,52,51,189,64,62,47,65,196,215,41,216,36,209,43,39,250,34,244,201,69,249,213,203,212,204,30,200,242,253,206,207,252,70,31,26,192,18,239,236,191,198,241,230,256,238,9,255,235,20,2,21,22,221,4,3,16,258,222,8,6,227,228,224,225,262,264,269,267,266, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_HE1_84-O_232: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_HE1_84-O_232 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=258,200,201,224,230,253,203,204,249,207,79,256,198,228,222,236,235,209,206,225,242,87,241,252,78,212,255,76,196,262,238,239,215,213,93,149,28,216,74,89,185,148,269,91,146,264,267,20,21,98,22,163,183,189,18,155,182,131,192,132,34,31,191,61,178,100,266,26,36,43,127,41,158,105,62,154,39,57,30,180,139,161,103,167,117,141,59,113,111,47,16,112,64,65,157,129,160,142,49,102,109,108,107,69,169,70,122,123,121,119,6,172,51,52,53,171,174,9,8,4,2,3, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_178-O_151: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_178-O_151 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=84,180,87,148,146,192,169,201,191,155,203,154,200,141,204,198,160,161,82,172,89,158,171,142,230,174,157,236,209,206,207,139,100,222,244,76,131,221,212,91,93,215,132,79,239,242,78,250,235,213,127,216,129,228,98,113,225,111,112,227,224,105,249,238,241,74,102,117,103,253,119,109,107,108,28,39,252,36,258,41,256,34,122,123,121,59,43,61,255,49,57,62,31,30,64,262,65,18,47,26,20,69,21,22,264,269,52,53,51,70,267,16,266,9,6,2,4,8,3, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_47-O_14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_47-O_14 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=65,26,16,6,8,28,98,30,117,69,21,20,22,78,31,103,70,79,76,122,121,123,252,253,43,34,127,93,105,102,255,100,256,249,119,109,108,250,107,132,82,41,111,36,112,113,131,91,139,146,129,258,244,149,216,148,39,215,242,84,262,213,241,155,209,212,89,142,87,264,207,141,154,206,201,200,203,185,239,204,267,158,238,269,236,182,266,157,183,235,163,196,230,167,178,227,221,198,161,160,224,228,189,180,222,174,225,172,171,169,192,191, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_57-O_14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_57-O_14 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=65,26,16,6,8,28,98,30,117,69,21,20,22,78,31,103,70,79,76,122,121,123,252,253,43,34,127,93,105,102,255,100,256,249,119,109,108,250,107,132,82,41,111,36,112,113,131,91,139,146,129,258,244,149,216,148,39,215,242,84,262,213,241,155,209,212,89,142,87,264,207,141,154,206,201,200,203,185,239,204,267,158,238,269,236,182,266,157,183,235,163,196,230,167,178,227,221,198,161,160,224,228,189,180,222,174,225,172,171,169,192,191, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_117-O_72: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_117-O_72 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=61,139,74,119,98,64,65,62,146,69,79,100,57,78,103,82,102,70,142,141,215,49,149,216,93,105,148,213,209,18,28,185,52,212,53,51,47,182,253,84,111,113,112,250,183,207,206,109,108,107,252,155,203,154,204,201,26,249,200,91,178,244,21,20,2,22,30,4,167,87,256,3,196,34,16,43,31,180,9,89,255,6,189,163,242,36,41,174,158,157,172,8,258,198,171,160,39,221,241,169,236,161,230,239,191,192,222,262,227,235,238,224,228,225,264,267,269,266, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_57-O_72: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_57-O_72 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=61,139,74,119,98,64,65,62,146,69,79,100,57,78,103,82,102,70,142,141,215,49,149,216,93,105,148,213,209,18,28,185,52,212,53,51,47,182,253,84,111,113,112,250,183,207,206,109,108,107,252,155,203,154,204,201,26,249,200,91,178,244,21,20,2,22,30,4,167,87,256,3,196,34,16,43,31,180,9,89,255,6,189,163,242,36,41,174,158,157,172,8,258,198,171,160,39,221,241,169,236,161,230,239,191,192,222,262,227,235,238,224,228,225,264,267,269,266, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_127-O_72: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_127-O_72 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=61,139,74,119,98,64,65,62,146,69,79,100,57,78,103,82,102,70,142,141,215,49,149,216,93,105,148,213,209,18,28,185,52,212,53,51,47,182,253,84,111,113,112,250,183,207,206,109,108,107,252,155,203,154,204,201,26,249,200,91,178,244,21,20,2,22,30,4,167,87,256,3,196,34,16,43,31,180,9,89,255,6,189,163,242,36,41,174,158,157,172,8,258,198,171,160,39,221,241,169,236,161,230,239,191,192,222,262,227,235,238,224,228,225,264,267,269,266, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_74-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_74-O_96 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=129,98,117,82,185,182,78,79,155,93,154,84,119,178,183,74,102,103,105,167,113,111,112,122,87,123,121,209,215,91,59,196,201,163,203,216,180,200,204,212,89,250,213,207,206,158,61,189,157,244,109,108,107,28,172,174,49,160,57,249,171,253,62,161,169,64,65,242,252,198,236,69,47,34,192,230,43,36,191,41,239,18,52,221,39,53,51,256,241,30,26,31,70,222,255,258,235,238,227,20,21,22,224,228,225,16,9,262,2,4,3,6,8,264,269,267,266, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_146-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_146-O_96 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=129,98,117,82,185,182,78,79,155,93,154,84,119,178,183,74,102,103,105,167,113,111,112,122,87,123,121,209,215,91,59,196,201,163,203,216,180,200,204,212,89,250,213,207,206,158,61,189,157,244,109,108,107,28,172,174,49,160,57,249,171,253,62,161,169,64,65,242,252,198,236,69,47,34,192,230,43,36,191,41,239,18,52,221,39,53,51,256,241,30,26,31,70,222,255,258,235,238,227,20,21,22,224,228,225,16,9,262,2,4,3,6,8,264,269,267,266, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_127-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_127-O_96 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=129,98,117,82,185,182,78,79,155,93,154,84,119,178,183,74,102,103,105,167,113,111,112,122,87,123,121,209,215,91,59,196,201,163,203,216,180,200,204,212,89,250,213,207,206,158,61,189,157,244,109,108,107,28,172,174,49,160,57,249,171,253,62,161,169,64,65,242,252,198,236,69,47,34,192,230,43,36,191,41,239,18,52,221,39,53,51,256,241,30,26,31,70,222,255,258,235,238,227,20,21,22,224,228,225,16,9,262,2,4,3,6,8,264,269,267,266, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_139-O_96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_139-O_96 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=129,98,117,82,185,182,78,79,155,93,154,84,119,178,183,74,102,103,105,167,113,111,112,122,87,123,121,209,215,91,59,196,201,163,203,216,180,200,204,212,89,250,213,207,206,158,61,189,157,244,109,108,107,28,172,174,49,160,57,249,171,253,62,161,169,64,65,242,252,198,236,69,47,34,192,230,43,36,191,41,239,18,52,221,39,53,51,256,241,30,26,31,70,222,255,258,235,238,227,20,21,22,224,228,225,16,9,262,2,4,3,6,8,264,269,267,266, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_98-O_55: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_98-O_55 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=57,100,74,52,53,51,105,76,47,139,62,109,61,108,107,64,78,65,111,112,113,132,93,146,129,28,79,69,131,142,30,148,70,149,18,26,43,91,34,9,141,2,31,82,4,155,3,154,253,252,41,36,250,8,249,16,6,20,21,22,84,39,89,216,215,185,244,157,87,158,167,182,256,213,255,242,209,178,183,212,163,207,160,174,206,201,203,241,200,204,161,258,172,196,171,239,180,236,189,169,238,262,230,198,235,221,264,227,192,191,222,224,228,269,267,225,266, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_47-O_55: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_47-O_55 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=57,100,74,52,53,51,105,76,47,139,62,109,61,108,107,64,78,65,111,112,113,132,93,146,129,28,79,69,131,142,30,148,70,149,18,26,43,91,34,9,141,2,31,82,4,155,3,154,253,252,41,36,250,8,249,16,6,20,21,22,84,39,89,216,215,185,244,157,87,158,167,182,256,213,255,242,209,178,183,212,163,207,160,174,206,201,203,241,200,204,161,258,172,196,171,239,180,236,189,169,238,262,230,198,235,221,264,227,192,191,222,224,228,269,267,225,266, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_117-O_55: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_117-O_55 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=57,100,74,52,53,51,105,76,47,139,62,109,61,108,107,64,78,65,111,112,113,132,93,146,129,28,79,69,131,142,30,148,70,149,18,26,43,91,34,9,141,2,31,82,4,155,3,154,253,252,41,36,250,8,249,16,6,20,21,22,84,39,89,216,215,185,244,157,87,158,167,182,256,213,255,242,209,178,183,212,163,207,160,174,206,201,203,241,200,204,161,258,172,196,171,239,180,236,189,169,238,262,230,198,235,221,264,227,192,191,222,224,228,269,267,225,266, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_57-O_24: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_57-O_24 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=26,59,250,20,21,47,22,82,64,93,65,249,256,31,49,255,117,16,30,127,103,34,132,43,69,52,51,105,244,53,100,258,6,84,131,9,70,146,122,2,4,102,121,123,149,3,216,91,215,8,213,242,209,36,212,148,41,139,109,108,107,207,111,262,113,119,112,241,129,87,206,200,201,203,89,155,204,39,185,239,264,236,142,154,141,238,230,235,196,221,227,182,183,267,198,158,269,163,224,178,266,157,228,167,222,189,225,161,160,180,192,191,174,172,169,171, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_74-O_24: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_74-O_24 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=26,59,250,20,21,47,22,82,64,93,65,249,256,31,49,255,117,16,30,127,103,34,132,43,69,52,51,105,244,53,100,258,6,84,131,9,70,146,122,2,4,102,121,123,149,3,216,91,215,8,213,242,209,36,212,148,41,139,109,108,107,207,111,262,113,119,112,241,129,87,206,200,201,203,89,155,204,39,185,239,264,236,142,154,141,238,230,235,196,221,227,182,183,267,198,158,269,163,224,178,266,157,228,167,222,189,225,161,160,180,192,191,174,172,169,171, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_16-O_24: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_16-O_24 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=26,59,250,20,21,47,22,82,64,93,65,249,256,31,49,255,117,16,30,127,103,34,132,43,69,52,51,105,244,53,100,258,6,84,131,9,70,146,122,2,4,102,121,123,149,3,216,91,215,8,213,242,209,36,212,148,41,139,109,108,107,207,111,262,113,119,112,241,129,87,206,200,201,203,89,155,204,39,185,239,264,236,142,154,141,238,230,235,196,221,227,182,183,267,198,158,269,163,224,178,266,157,228,167,222,189,225,161,160,180,192,191,174,172,169,171, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_178-O_144: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_178-O_144 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=146,149,169,160,155,182,157,163,185,139,180,183,158,161,100,189,196,87,113,112,111,89,129,84,131,127,91,102,192,105,132,119,93,76,191,98,82,117,201,103,203,107,108,109,204,200,78,209,198,79,236,206,215,244,207,212,230,123,122,121,216,242,213,74,239,250,39,249,222,41,36,49,221,59,235,28,238,241,253,43,34,228,61,227,252,57,225,224,62,47,64,65,30,31,52,53,51,256,258,69,255,26,18,70,20,21,22,262,16,9,264,2,269,4,3,8,6,267,266, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPD_H_167-O_144: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_167-O_144 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=146,149,169,160,155,182,157,163,185,139,180,183,158,161,100,189,196,87,113,112,111,89,129,84,131,127,91,102,192,105,132,119,93,76,191,98,82,117,201,103,203,107,108,109,204,200,78,209,198,79,236,206,215,244,207,212,230,123,122,121,216,242,213,74,239,250,39,249,222,41,36,49,221,59,235,28,238,241,253,43,34,228,61,227,252,57,225,224,62,47,64,65,30,31,52,53,51,256,258,69,255,26,18,70,20,21,22,262,16,9,264,2,269,4,3,8,6,267,266, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 # Speeding up H-bonds cont_HB_hardF: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=hbond_H_98-O_45,hbond_H_74-O_24,hbond_H_57-O_14,hbond_H_117-O_55,hbond_HE1_84-O_218,hbond_H_146-O_96,hbond_H_127-O_72,hbond_H_167-O_144,hbond_H_139-O_115, PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO NWH_hardF: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VA_H_98-O_45,VA_H_74-O_24,VA_H_57-O_14,VA_H_117-O_55,VA_HE1_84-O_218,VA_H_146-O_96,VA_H_127-O_72,VA_H_167-O_144,VA_H_139-O_115, GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WH SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NWO_hardF: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=VH_H_98-O_45,VH_H_74-O_24,VH_H_57-O_14,VH_H_117-O_55,VH_HE1_84-O_218,VH_H_146-O_96,VH_H_127-O_72,VH_H_167-O_144,VH_H_139-O_115, GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NPA_hardF: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=NPA_H_98-O_45,NPA_H_74-O_24,NPA_H_57-O_14,NPA_H_117-O_55,NPA_HE1_84-O_218,NPA_H_146-O_96,NPA_H_127-O_72,NPA_H_167-O_144,NPA_H_139-O_115, PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO NPD_hardF: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=NPD_H_98-O_45,NPD_H_74-O_24,NPD_H_57-O_14,NPD_H_117-O_55,NPD_HE1_84-O_218,NPD_H_146-O_96,NPD_H_127-O_72,NPD_H_167-O_144,NPD_H_139-O_115, PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO cont_HB_softF: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=74,84,57,98,47,127,117,139,178,178,196,146, GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=45,232,24,55,14,96,72,96,144,151,184,115, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} PAIR Pair only 1st element of the 1st group with 1st element in the second, etc NPA_softF: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=NPA_H_74-O_45,NPA_HE1_84-O_232,NPA_H_57-O_24,NPA_H_98-O_55,NPA_H_47-O_14,NPA_H_127-O_96,NPA_H_117-O_72,NPA_H_139-O_96,NPA_H_178-O_144,NPA_H_178-O_151,NPA_H_196-OG_184,NPA_H_146-O_115, PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO NPD_softF: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=NPD_H_74-O_45,NPD_HE1_84-O_232,NPD_H_57-O_24,NPD_H_98-O_55,NPD_H_47-O_14,NPD_H_127-O_96,NPD_H_117-O_72,NPD_H_139-O_96,NPD_H_178-O_144,NPD_H_178-O_151,NPD_H_196-OG_184,NPD_H_146-O_115, PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO cont_HB_softU: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=47,26,16,98,57,74, GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=55,45,24,115,72,96, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=8} PAIR Pair only 1st element of the 1st group with 1st element in the second, etc NPA_softU: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=NPA_H_47-O_55,NPA_H_26-O_45,NPA_H_16-O_24,NPA_H_98-O_115,NPA_H_57-O_72,NPA_H_74-O_96, PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO NPD_softU: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=NPD_H_47-O_55,NPD_H_26-O_45,NPD_H_16-O_24,NPD_H_98-O_115,NPD_H_57-O_72,NPD_H_74-O_96, PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO # Total diffHB_compact: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=cont_HB_hardF,NWH_hardF,NWO_hardF,NPA_hardF,NPD_hardF,cont_HB_softF,NPA_softF,NPD_softF,cont_HB_softU,NPA_softU,NPD_softU, COEFFICIENTS the coefficients of the arguments in your function=1.0,-0.0625,-0.125,-1.0,-0.5,1.0,-1.0,-0.5,-1.0,0.0,0.0, PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO # Combine the H-bonds, non-compact diff_H_98-O_45: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=hbond_H_98-O_45,NWH_H_98-O_45,NWO_H_98-O_45,NPA_H_98-O_45,NPD_H_98-O_45 VARthe names to give each of the arguments in the function=x,y,z,t,w FUNCthe function you wish to evaluate=x-y/16-z/8-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_74-O_24: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=hbond_H_74-O_24,NWH_H_74-O_24,NWO_H_74-O_24,NPA_H_74-O_24,NPD_H_74-O_24 VARthe names to give each of the arguments in the function=x,y,z,t,w FUNCthe function you wish to evaluate=x-y/16-z/8-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_57-O_14: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=hbond_H_57-O_14,NWH_H_57-O_14,NWO_H_57-O_14,NPA_H_57-O_14,NPD_H_57-O_14 VARthe names to give each of the arguments in the function=x,y,z,t,w FUNCthe function you wish to evaluate=x-y/16-z/8-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_117-O_55: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=hbond_H_117-O_55,NWH_H_117-O_55,NWO_H_117-O_55,NPA_H_117-O_55,NPD_H_117-O_55 VARthe names to give each of the arguments in the function=x,y,z,t,w FUNCthe function you wish to evaluate=x-y/16-z/8-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_HE1_84-O_218: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=hbond_HE1_84-O_218,NWH_HE1_84-O_218,NWO_HE1_84-O_218,NPA_HE1_84-O_218,NPD_HE1_84-O_218 VARthe names to give each of the arguments in the function=x,y,z,t,w FUNCthe function you wish to evaluate=x-y/16-z/8-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_146-O_96: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=hbond_H_146-O_96,NWH_H_146-O_96,NWO_H_146-O_96,NPA_H_146-O_96,NPD_H_146-O_96 VARthe names to give each of the arguments in the function=x,y,z,t,w FUNCthe function you wish to evaluate=x-y/16-z/8-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_127-O_72: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=hbond_H_127-O_72,NWH_H_127-O_72,NWO_H_127-O_72,NPA_H_127-O_72,NPD_H_127-O_72 VARthe names to give each of the arguments in the function=x,y,z,t,w FUNCthe function you wish to evaluate=x-y/16-z/8-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_167-O_144: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=hbond_H_167-O_144,NWH_H_167-O_144,NWO_H_167-O_144,NPA_H_167-O_144,NPD_H_167-O_144 VARthe names to give each of the arguments in the function=x,y,z,t,w FUNCthe function you wish to evaluate=x-y/16-z/8-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_139-O_115: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=hbond_H_139-O_115,NWH_H_139-O_115,NWO_H_139-O_115,NPA_H_139-O_115,NPD_H_139-O_115 VARthe names to give each of the arguments in the function=x,y,z,t,w FUNCthe function you wish to evaluate=x-y/16-z/8-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_74-O_45: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_74-O_45,NPA_H_74-O_45,NPD_H_74-O_45 VARthe names to give each of the arguments in the function=x,t,w FUNCthe function you wish to evaluate=x-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_HE1_84-O_232: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_HE1_84-O_232,NPA_HE1_84-O_232,NPD_HE1_84-O_232 VARthe names to give each of the arguments in the function=x,t,w FUNCthe function you wish to evaluate=x-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_57-O_24: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_57-O_24,NPA_H_57-O_24,NPD_H_57-O_24 VARthe names to give each of the arguments in the function=x,t,w FUNCthe function you wish to evaluate=x-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_98-O_55: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_98-O_55,NPA_H_98-O_55,NPD_H_98-O_55 VARthe names to give each of the arguments in the function=x,t,w FUNCthe function you wish to evaluate=x-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_47-O_14: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_47-O_14,NPA_H_47-O_14,NPD_H_47-O_14 VARthe names to give each of the arguments in the function=x,t,w FUNCthe function you wish to evaluate=x-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_127-O_96: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_127-O_96,NPA_H_127-O_96,NPD_H_127-O_96 VARthe names to give each of the arguments in the function=x,t,w FUNCthe function you wish to evaluate=x-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_117-O_72: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_117-O_72,NPA_H_117-O_72,NPD_H_117-O_72 VARthe names to give each of the arguments in the function=x,t,w FUNCthe function you wish to evaluate=x-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_139-O_96: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_139-O_96,NPA_H_139-O_96,NPD_H_139-O_96 VARthe names to give each of the arguments in the function=x,t,w FUNCthe function you wish to evaluate=x-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_178-O_144: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_178-O_144,NPA_H_178-O_144,NPD_H_178-O_144 VARthe names to give each of the arguments in the function=x,t,w FUNCthe function you wish to evaluate=x-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_178-O_151: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_178-O_151,NPA_H_178-O_151,NPD_H_178-O_151 VARthe names to give each of the arguments in the function=x,t,w FUNCthe function you wish to evaluate=x-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_196-OG_184: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_196-OG_184,NPA_H_196-OG_184,NPD_H_196-OG_184 VARthe names to give each of the arguments in the function=x,t,w FUNCthe function you wish to evaluate=x-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_146-O_115: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_146-O_115,NPA_H_146-O_115,NPD_H_146-O_115 VARthe names to give each of the arguments in the function=x,t,w FUNCthe function you wish to evaluate=x-t/2-w PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_47-O_55: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_47-O_55, VARthe names to give each of the arguments in the function=x FUNCthe function you wish to evaluate=-x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_26-O_45: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_26-O_45, VARthe names to give each of the arguments in the function=x FUNCthe function you wish to evaluate=-x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_16-O_24: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_16-O_24, VARthe names to give each of the arguments in the function=x FUNCthe function you wish to evaluate=-x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_98-O_115: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_98-O_115, VARthe names to give each of the arguments in the function=x FUNCthe function you wish to evaluate=-x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_57-O_72: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_57-O_72, VARthe names to give each of the arguments in the function=x FUNCthe function you wish to evaluate=-x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diff_H_74-O_96: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=cont_H_74-O_96, VARthe names to give each of the arguments in the function=x FUNCthe function you wish to evaluate=-x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO diffHB_non_compact: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=diff_H_98-O_45,diff_H_74-O_24,diff_H_57-O_14,diff_H_117-O_55,diff_HE1_84-O_218,diff_H_146-O_96,diff_H_127-O_72,diff_H_167-O_144,diff_H_139-O_115,diff_H_74-O_45,diff_HE1_84-O_232,diff_H_57-O_24,diff_H_98-O_55,diff_H_47-O_14,diff_H_127-O_96,diff_H_117-O_72,diff_H_139-O_96,diff_H_178-O_144,diff_H_178-O_151,diff_H_196-OG_184,diff_H_146-O_115,diff_H_47-O_55,diff_H_26-O_45,diff_H_16-O_24,diff_H_98-O_115,diff_H_57-O_72,diff_H_74-O_96 COEFFICIENTS the coefficients of the arguments in your function=1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0, PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO # Now for the side chains SC1: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=7,10,11,12 MASS calculate the center of mass SC2: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=19 MASS calculate the center of mass SC3: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=29,32,33,35,37,38,40,42 MASS calculate the center of mass SC4: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=50 MASS calculate the center of mass SC5: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=60,63,66,67,68 MASS calculate the center of mass SC6: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=77,80,81,83,85,86,88,90,92,94 MASS calculate the center of mass SC7: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=101,104,106,110 MASS calculate the center of mass SC8: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=120 MASS calculate the center of mass SC9: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=130,133,134,135 MASS calculate the center of mass SC10: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=140 MASS calculate the center of mass SC11: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=147 MASS calculate the center of mass SC12: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=153,156,159 MASS calculate the center of mass SC13: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=170,173 MASS calculate the center of mass SC14: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=181,184 MASS calculate the center of mass SC15: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=190 MASS calculate the center of mass SC16: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=199,202,205,208,210,211,214 MASS calculate the center of mass SC17: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=220,223,226 MASS calculate the center of mass SC18: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=234,237,240 MASS calculate the center of mass SC19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=248,251,254 MASS calculate the center of mass SC20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=265,268,272 MASS calculate the center of mass contside1-3: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC3 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside1-4: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC4 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside1-5: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC5 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside1-6: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC6 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside1-7: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC7 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside1-8: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC8 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside1-9: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC9 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside1-10: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC10 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside1-11: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC11 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside1-12: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC12 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside1-13: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC13 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside1-14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC14 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside1-15: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC15 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside1-16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC16 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside1-17: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC17 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside1-18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC18 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside1-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC19 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside1-20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC20 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside2-4: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC4 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside2-5: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC5 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside2-6: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC6 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside2-7: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC7 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside2-8: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC8 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside2-9: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC9 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside2-10: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC10 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside2-11: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC11 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside2-12: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC12 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside2-13: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC13 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside2-14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC14 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside2-15: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC15 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside2-16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC16 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside2-17: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC17 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside2-18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC18 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside2-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC19 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside2-20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC20 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside3-5: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC5 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside3-6: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC6 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside3-7: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC7 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside3-8: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC8 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside3-9: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC9 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside3-10: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC10 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside3-11: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC11 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside3-12: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC12 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside3-13: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC13 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside3-14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC14 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside3-15: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC15 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside3-16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC16 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside3-17: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC17 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside3-18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC18 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside3-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC19 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside3-20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC20 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside4-6: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC6 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside4-7: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC7 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside4-8: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC8 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside4-9: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC9 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside4-10: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC10 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside4-11: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC11 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside4-12: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC12 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside4-13: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC13 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside4-14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC14 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside4-15: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC15 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside4-16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC16 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside4-17: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC17 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside4-18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC18 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside4-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC19 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside4-20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC20 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside5-7: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC7 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside5-8: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC8 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside5-9: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC9 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside5-10: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC10 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside5-11: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC11 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside5-12: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC12 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside5-13: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC13 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside5-14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC14 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside5-15: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC15 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside5-16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC16 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside5-17: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC17 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside5-18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC18 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside5-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC19 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside5-20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC20 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside6-8: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC8 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside6-9: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC9 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside6-10: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC10 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside6-11: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC11 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside6-12: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC12 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside6-13: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC13 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside6-14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC14 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside6-15: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC15 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside6-16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC16 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside6-17: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC17 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside6-18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC18 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside6-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC19 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside6-20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC20 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside7-9: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC9 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside7-10: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC10 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside7-11: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC11 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside7-12: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC12 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside7-13: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC13 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside7-14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC14 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside7-15: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC15 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside7-16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC16 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside7-17: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC17 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside7-18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC18 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside7-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC19 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside7-20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC20 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside8-10: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC10 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside8-11: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC11 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside8-12: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC12 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside8-13: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC13 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside8-14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC14 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside8-15: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC15 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside8-16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC16 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside8-17: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC17 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside8-18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC18 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside8-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC19 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside8-20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC20 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside9-11: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC9 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC11 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside9-12: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC9 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC12 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside9-13: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC9 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC13 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside9-14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC9 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC14 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside9-15: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC9 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC15 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside9-16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC9 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC16 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside9-17: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC9 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC17 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside9-18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC9 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC18 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside9-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC9 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC19 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside9-20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC9 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC20 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside10-12: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC10 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC12 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside10-13: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC10 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC13 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside10-14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC10 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC14 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside10-15: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC10 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC15 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside10-16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC10 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC16 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside10-17: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC10 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC17 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside10-18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC10 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC18 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside10-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC10 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC19 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside10-20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC10 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC20 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside11-13: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC11 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC13 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside11-14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC11 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC14 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside11-15: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC11 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC15 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside11-16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC11 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC16 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside11-17: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC11 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC17 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside11-18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC11 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC18 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside11-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC11 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC19 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside11-20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC11 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC20 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside12-14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC12 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC14 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside12-15: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC12 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC15 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside12-16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC12 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC16 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside12-17: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC12 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC17 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside12-18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC12 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC18 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside12-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC12 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC19 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside12-20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC12 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC20 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside13-15: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC13 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC15 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside13-16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC13 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC16 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside13-17: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC13 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC17 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside13-18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC13 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC18 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside13-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC13 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC19 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside13-20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC13 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC20 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside14-16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC14 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC16 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside14-17: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC14 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC17 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside14-18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC14 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC18 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside14-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC14 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC19 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside14-20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC14 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC20 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside15-17: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC15 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC17 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside15-18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC15 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC18 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside15-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC15 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC19 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside15-20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC15 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC20 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside16-18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC16 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC18 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside16-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC16 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC19 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside16-20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC16 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC20 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside17-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC17 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC19 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside17-20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC17 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC20 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} contside18-20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC18 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC20 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} SC1-3: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC1,SC3 SC1-4: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC1,SC4 SC1-5: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC1,SC5 SC1-6: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC1,SC6 SC1-7: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC1,SC7 SC1-8: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC1,SC8 SC1-9: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC1,SC9 SC1-10: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC1,SC10 SC1-11: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC1,SC11 SC1-12: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC1,SC12 SC1-13: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC1,SC13 SC1-14: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC1,SC14 SC1-15: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC1,SC15 SC1-16: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC1,SC16 SC1-17: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC1,SC17 SC1-18: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC1,SC18 SC1-19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC1,SC19 SC1-20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC1,SC20 SC2-4: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC2,SC4 SC2-5: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC2,SC5 SC2-6: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC2,SC6 SC2-7: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC2,SC7 SC2-8: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC2,SC8 SC2-9: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC2,SC9 SC2-10: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC2,SC10 SC2-11: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC2,SC11 SC2-12: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC2,SC12 SC2-13: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC2,SC13 SC2-14: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC2,SC14 SC2-15: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC2,SC15 SC2-16: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC2,SC16 SC2-17: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC2,SC17 SC2-18: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC2,SC18 SC2-19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC2,SC19 SC2-20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC2,SC20 SC3-5: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC3,SC5 SC3-6: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC3,SC6 SC3-7: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC3,SC7 SC3-8: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC3,SC8 SC3-9: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC3,SC9 SC3-10: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC3,SC10 SC3-11: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC3,SC11 SC3-12: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC3,SC12 SC3-13: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC3,SC13 SC3-14: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC3,SC14 SC3-15: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC3,SC15 SC3-16: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC3,SC16 SC3-17: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC3,SC17 SC3-18: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC3,SC18 SC3-19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC3,SC19 SC3-20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC3,SC20 SC4-6: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC4,SC6 SC4-7: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC4,SC7 SC4-8: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC4,SC8 SC4-9: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC4,SC9 SC4-10: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC4,SC10 SC4-11: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC4,SC11 SC4-12: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC4,SC12 SC4-13: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC4,SC13 SC4-14: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC4,SC14 SC4-15: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC4,SC15 SC4-16: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC4,SC16 SC4-17: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC4,SC17 SC4-18: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC4,SC18 SC4-19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC4,SC19 SC4-20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC4,SC20 SC5-7: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC5,SC7 SC5-8: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC5,SC8 SC5-9: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC5,SC9 SC5-10: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC5,SC10 SC5-11: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC5,SC11 SC5-12: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC5,SC12 SC5-13: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC5,SC13 SC5-14: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC5,SC14 SC5-15: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC5,SC15 SC5-16: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC5,SC16 SC5-17: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC5,SC17 SC5-18: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC5,SC18 SC5-19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC5,SC19 SC5-20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC5,SC20 SC6-8: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC6,SC8 SC6-9: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC6,SC9 SC6-10: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC6,SC10 SC6-11: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC6,SC11 SC6-12: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC6,SC12 SC6-13: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC6,SC13 SC6-14: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC6,SC14 SC6-15: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC6,SC15 SC6-16: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC6,SC16 SC6-17: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC6,SC17 SC6-18: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC6,SC18 SC6-19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC6,SC19 SC6-20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC6,SC20 SC7-9: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC7,SC9 SC7-10: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC7,SC10 SC7-11: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC7,SC11 SC7-12: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC7,SC12 SC7-13: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC7,SC13 SC7-14: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC7,SC14 SC7-15: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC7,SC15 SC7-16: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC7,SC16 SC7-17: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC7,SC17 SC7-18: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC7,SC18 SC7-19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC7,SC19 SC7-20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC7,SC20 SC8-10: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC8,SC10 SC8-11: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC8,SC11 SC8-12: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC8,SC12 SC8-13: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC8,SC13 SC8-14: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC8,SC14 SC8-15: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC8,SC15 SC8-16: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC8,SC16 SC8-17: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC8,SC17 SC8-18: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC8,SC18 SC8-19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC8,SC19 SC8-20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC8,SC20 SC9-11: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC9,SC11 SC9-12: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC9,SC12 SC9-13: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC9,SC13 SC9-14: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC9,SC14 SC9-15: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC9,SC15 SC9-16: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC9,SC16 SC9-17: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC9,SC17 SC9-18: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC9,SC18 SC9-19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC9,SC19 SC9-20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC9,SC20 SC10-12: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC10,SC12 SC10-13: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC10,SC13 SC10-14: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC10,SC14 SC10-15: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC10,SC15 SC10-16: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC10,SC16 SC10-17: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC10,SC17 SC10-18: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC10,SC18 SC10-19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC10,SC19 SC10-20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC10,SC20 SC11-13: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC11,SC13 SC11-14: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC11,SC14 SC11-15: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC11,SC15 SC11-16: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC11,SC16 SC11-17: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC11,SC17 SC11-18: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC11,SC18 SC11-19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC11,SC19 SC11-20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC11,SC20 SC12-14: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC12,SC14 SC12-15: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC12,SC15 SC12-16: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC12,SC16 SC12-17: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC12,SC17 SC12-18: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC12,SC18 SC12-19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC12,SC19 SC12-20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC12,SC20 SC13-15: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC13,SC15 SC13-16: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC13,SC16 SC13-17: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC13,SC17 SC13-18: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC13,SC18 SC13-19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC13,SC19 SC13-20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC13,SC20 SC14-16: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC14,SC16 SC14-17: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC14,SC17 SC14-18: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC14,SC18 SC14-19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC14,SC19 SC14-20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC14,SC20 SC15-17: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC15,SC17 SC15-18: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC15,SC18 SC15-19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC15,SC19 SC15-20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC15,SC20 SC16-18: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC16,SC18 SC16-19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC16,SC19 SC16-20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC16,SC20 SC17-19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC17,SC19 SC17-20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC17,SC20 SC18-20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that appear in the definition of this center=SC18,SC20 exc_SC1-4: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1-4 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC2,SC3,SC5,SC6,SC7,SC8,SC9,SC10,SC11,SC12,SC13,SC14,SC15,SC16,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC1-4: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside1-4,exc_SC1-4 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC2-5: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2-5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC3,SC4,SC6,SC7,SC8,SC9,SC10,SC11,SC12,SC13,SC14,SC15,SC16,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC2-5: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside2-5,exc_SC2-5 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC2-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC2-19 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC3,SC4,SC5,SC6,SC7,SC8,SC9,SC10,SC11,SC12,SC13,SC14,SC15,SC16,SC17,SC18,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC2-19: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside2-19,exc_SC2-19 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC3-6: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3-6 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC4,SC5,SC7,SC8,SC9,SC10,SC11,SC12,SC13,SC14,SC15,SC16,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC3-6: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside3-6,exc_SC3-6 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC3-7: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3-7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC4,SC5,SC6,SC8,SC9,SC10,SC11,SC12,SC13,SC14,SC15,SC16,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC3-7: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside3-7,exc_SC3-7 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC3-18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3-18 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC4,SC5,SC6,SC7,SC8,SC9,SC10,SC11,SC12,SC13,SC14,SC15,SC16,SC17,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC3-18: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside3-18,exc_SC3-18 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC3-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC3-19 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC4,SC5,SC6,SC7,SC8,SC9,SC10,SC11,SC12,SC13,SC14,SC15,SC16,SC17,SC18,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC3-19: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside3-19,exc_SC3-19 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC4-7: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC4-7 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC5,SC6,SC8,SC9,SC10,SC11,SC12,SC13,SC14,SC15,SC16,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC4-7: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside4-7,exc_SC4-7 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC4-8: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC4-8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC5,SC6,SC7,SC9,SC10,SC11,SC12,SC13,SC14,SC15,SC16,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC4-8: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside4-8,exc_SC4-8 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC5-8: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC5-8 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC4,SC6,SC7,SC9,SC10,SC11,SC12,SC13,SC14,SC15,SC16,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC5-8: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside5-8,exc_SC5-8 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC5-9: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC5-9 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC4,SC6,SC7,SC8,SC10,SC11,SC12,SC13,SC14,SC15,SC16,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC5-9: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside5-9,exc_SC5-9 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC6-10: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6-10 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC4,SC5,SC7,SC8,SC9,SC11,SC12,SC13,SC14,SC15,SC16,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC6-10: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside6-10,exc_SC6-10 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC6-11: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6-11 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC4,SC5,SC7,SC8,SC9,SC10,SC12,SC13,SC14,SC15,SC16,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC6-11: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside6-11,exc_SC6-11 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC6-12: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6-12 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC4,SC5,SC7,SC8,SC9,SC10,SC11,SC13,SC14,SC15,SC16,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC6-12: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside6-12,exc_SC6-12 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC6-14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6-14 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC4,SC5,SC7,SC8,SC9,SC10,SC11,SC12,SC13,SC15,SC16,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC6-14: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside6-14,exc_SC6-14 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC6-16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6-16 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC4,SC5,SC7,SC8,SC9,SC10,SC11,SC12,SC13,SC14,SC15,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC6-16: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside6-16,exc_SC6-16 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC6-18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6-18 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC4,SC5,SC7,SC8,SC9,SC10,SC11,SC12,SC13,SC14,SC15,SC16,SC17,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC6-18: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside6-18,exc_SC6-18 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC6-19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC6-19 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC4,SC5,SC7,SC8,SC9,SC10,SC11,SC12,SC13,SC14,SC15,SC16,SC17,SC18,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC6-19: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside6-19,exc_SC6-19 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC7-11: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC7-11 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC4,SC5,SC6,SC8,SC9,SC10,SC12,SC13,SC14,SC15,SC16,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC7-11: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside7-11,exc_SC7-11 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC7-12: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC7-12 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC4,SC5,SC6,SC8,SC9,SC10,SC11,SC13,SC14,SC15,SC16,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC7-12: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside7-12,exc_SC7-12 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC9-14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC9-14 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC4,SC5,SC6,SC7,SC8,SC10,SC11,SC12,SC13,SC15,SC16,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC9-14: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside9-14,exc_SC9-14 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC9-16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC9-16 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC4,SC5,SC6,SC7,SC8,SC10,SC11,SC12,SC13,SC14,SC15,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC9-16: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside9-16,exc_SC9-16 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC10-13: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC10-13 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC4,SC5,SC6,SC7,SC8,SC9,SC11,SC12,SC14,SC15,SC16,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC10-13: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside10-13,exc_SC10-13 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC10-14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC10-14 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC4,SC5,SC6,SC7,SC8,SC9,SC11,SC12,SC13,SC15,SC16,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC10-14: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside10-14,exc_SC10-14 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC11-14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC11-14 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC4,SC5,SC6,SC7,SC8,SC9,SC10,SC12,SC13,SC15,SC16,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC11-14: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside11-14,exc_SC11-14 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC11-16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC11-16 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC4,SC5,SC6,SC7,SC8,SC9,SC10,SC12,SC13,SC14,SC15,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC11-16: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside11-16,exc_SC11-16 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO exc_SC14-16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC14-16 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC1,SC2,SC3,SC4,SC5,SC6,SC7,SC8,SC9,SC10,SC11,SC12,SC13,SC15,SC17,SC18,SC19,SC20, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.35 NN=2 MM=10 D_MAX=0.5} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=0.8 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 diff_SC14-16: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contside14-16,exc_SC14-16 COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO contsideF: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=SC1,SC2,SC2,SC3,SC3,SC3,SC3,SC4,SC4,SC5,SC5,SC6,SC6,SC6,SC6,SC6,SC6,SC6,SC7,SC7,SC9,SC9,SC10,SC10,SC11,SC11,SC14, GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=SC4,SC5,SC19,SC6,SC7,SC18,SC19,SC7,SC8,SC8,SC9,SC10,SC11,SC12,SC14,SC16,SC18,SC19,SC11,SC12,SC14,SC16,SC13,SC14,SC14,SC16,SC16, SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=4 MM=8} PAIR Pair only 1st element of the 1st group with 1st element in the second, etc exSCF: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=exc_SC1-4,exc_SC2-5,exc_SC2-19,exc_SC3-6,exc_SC3-7,exc_SC3-18,exc_SC3-19,exc_SC4-7,exc_SC4-8,exc_SC5-8,exc_SC5-9,exc_SC6-10,exc_SC6-11,exc_SC6-12,exc_SC6-14,exc_SC6-16,exc_SC6-18,exc_SC6-19,exc_SC7-11,exc_SC7-12,exc_SC9-14,exc_SC9-16,exc_SC10-13,exc_SC10-14,exc_SC11-14,exc_SC11-16,exc_SC14-16, PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO cmap_compact: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=contsideF,exSCF COEFFICIENTS the coefficients of the arguments in your function=1.0,-1.0, PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO # Combine the side chain cmap cmap_non_compact: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=diff_SC1-4,diff_SC2-5,diff_SC2-19,diff_SC3-6,diff_SC3-7,diff_SC3-18,diff_SC3-19,diff_SC4-7,diff_SC4-8,diff_SC5-8,diff_SC5-9,diff_SC6-10,diff_SC6-11,diff_SC6-12,diff_SC6-14,diff_SC6-16,diff_SC6-18,diff_SC6-19,diff_SC7-11,diff_SC7-12,diff_SC9-14,diff_SC9-16,diff_SC10-13,diff_SC10-14,diff_SC11-14,diff_SC11-16,diff_SC14-16 COEFFICIENTS the coefficients of the arguments in your function=1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0, PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO C92: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=92 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=10 D_MAX=1.0} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.5 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 C94: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=94 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=10 D_MAX=1.0} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.5 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 C90: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=90 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=10 D_MAX=1.0} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.5 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 C85: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=85 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=10 D_MAX=1.0} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.5 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 O45: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=45 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=10 D_MAX=1.0} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.5 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 N83: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=83 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=10 D_MAX=1.0} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.5 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 N97: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=97 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=WO SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.3 NN=6 MM=10 D_MAX=1.0} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.5 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 OPES_METAD_EXPLOREOn-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=opes ARGthe labels of the scalars on which the bias will act=diffHB_compact,cmap_compact SIGMA the initial widths of the kernels, divided by the square root of gamma=2.53,1.01 FILE a file in which the list of all deposited kernels is stored=Kernels.data STATE_RFILEread from this file the compressed kernels and all the info needed to RESTART the simulation=compressed.Kernels STATE_WFILEwrite to this file the compressed kernels and all the info needed to RESTART the simulation=compressed.Kernels PACEthe frequency for kernel deposition=50000 #RESTART=YES BARRIERthe free energy barrier to be overcome=30 ... OPES_METAD_EXPLORE
OPES_METAD_EXPLOREOn-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=opese1 ARGthe labels of the scalars on which the bias will act=C92 SIGMA the initial widths of the kernels, divided by the square root of gamma=0.39 FILE a file in which the list of all deposited kernels is stored=Kernelse1.data STATE_RFILEread from this file the compressed kernels and all the info needed to RESTART the simulation=compressed.Kernelse1 STATE_WFILEwrite to this file the compressed kernels and all the info needed to RESTART the simulation=compressed.Kernelse1 PACEthe frequency for kernel deposition=100000 BARRIERthe free energy barrier to be overcome=3 #RESTART=YES ... OPES_METAD_EXPLORE
OPES_METAD_EXPLOREOn-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=opese2 ARGthe labels of the scalars on which the bias will act=C94 SIGMA the initial widths of the kernels, divided by the square root of gamma=0.36 FILE a file in which the list of all deposited kernels is stored=Kernelse2.data STATE_RFILEread from this file the compressed kernels and all the info needed to RESTART the simulation=compressed.Kernelse2 STATE_WFILEwrite to this file the compressed kernels and all the info needed to RESTART the simulation=compressed.Kernelse2 PACEthe frequency for kernel deposition=100000 BARRIERthe free energy barrier to be overcome=3 #RESTART=YES ... OPES_METAD_EXPLORE
OPES_METAD_EXPLOREOn-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=opese3 ARGthe labels of the scalars on which the bias will act=C90 SIGMA the initial widths of the kernels, divided by the square root of gamma=0.65 FILE a file in which the list of all deposited kernels is stored=Kernelse3.data STATE_RFILEread from this file the compressed kernels and all the info needed to RESTART the simulation=compressed.Kernelse3 STATE_WFILEwrite to this file the compressed kernels and all the info needed to RESTART the simulation=compressed.Kernelse3 PACEthe frequency for kernel deposition=100000 BARRIERthe free energy barrier to be overcome=3 #RESTART=YES ... OPES_METAD_EXPLORE
OPES_METAD_EXPLOREOn-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=opese4 ARGthe labels of the scalars on which the bias will act=C85 SIGMA the initial widths of the kernels, divided by the square root of gamma=0.46 FILE a file in which the list of all deposited kernels is stored=Kernelse4.data STATE_RFILEread from this file the compressed kernels and all the info needed to RESTART the simulation=compressed.Kernelse4 STATE_WFILEwrite to this file the compressed kernels and all the info needed to RESTART the simulation=compressed.Kernelse4 PACEthe frequency for kernel deposition=100000 BARRIERthe free energy barrier to be overcome=3 #RESTART=YES ... OPES_METAD_EXPLORE
OPES_METAD_EXPLOREOn-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=opese5 ARGthe labels of the scalars on which the bias will act=O45 SIGMA the initial widths of the kernels, divided by the square root of gamma=0.48 FILE a file in which the list of all deposited kernels is stored=Kernelse5.data STATE_RFILEread from this file the compressed kernels and all the info needed to RESTART the simulation=compressed.Kernelse5 STATE_WFILEwrite to this file the compressed kernels and all the info needed to RESTART the simulation=compressed.Kernelse5 PACEthe frequency for kernel deposition=100000 BARRIERthe free energy barrier to be overcome=3 #RESTART=YES ... OPES_METAD_EXPLORE
ene: ENERGYCalculate the total potential energy of the simulation box. More details ecv: ECV_MULTITHERMALExpand a simulation to sample multiple temperatures simultaneously. More details ARGthe label of the internal energy of the system=ene TEMP_MINthe minimum of the temperature range=305 TEMP_MAXthe maximum of the temperature range=380 opesX: OPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. More details ARGthe label of the ECVs that define the expansion=ecv.* FILE a file with the estimate of the relative Delta F for each component of the target and of the global c(t)=DeltaFs.data PACEhow often the bias is updated=1000 UPDATE_FROMOnly update this action from this time=100 #1 319-325 #2 317-332 #3 315-345 #4 310-360 #5 305-380 #6 298-400 #7 290-420
PRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=500 ARGthe labels of the values that you would like to print to the file=opes.bias,ene,rmsd_ca,diffHB_compact,cmap_compact,C92,C94,C90,C85,O45,N83,N97,opesX.bias,opese1.bias,opese2.bias,opese3.bias,opese4.bias,opese5.bias FILEthe name of the file on which to output these quantities=COLVAR