Project ID: plumID:23.030
Source: T4L_benzene/opes_explore/template/plumed_contact_6_12.dat
Originally used with PLUMED version: 2.9
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
tested onv2.10
tested onmaster
MOLINFOThis command is used to provide information on the molecules that are present in your system. More details STRUCTUREa file in pdb format containing a reference structure=centered.pdb

WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=1-2593 ENTITY1the atoms that make up a molecule that you wish to align=2594-2605
FIT_TO_TEMPLATEThis action is used to align a molecule to a template. More details REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=heavy_atoms.pdb TYPE the manner in which RMSD alignment is performed=OPTIMAL

# Group definition
prot_noh: 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 NDX_FILEthe name of index file (gromacs syntax)=index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=Protein-H
sph: 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 NDX_FILEthe name of index file (gromacs syntax)=index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=sphere
bnz: 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 NDX_FILEthe name of index file (gromacs syntax)=index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=BNZ_noH

#WRAPAROUND ATOMS=bnz AROUND=sph


sph_center: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=sph bnz_center: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=bnz sph_coord: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=sph_center NOPBC ignore the periodic boundary conditions when calculating distances bnz_coord: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=bnz_center NOPBC ignore the periodic boundary conditions when calculating distances
abs_x: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=bnz_coord.x,sph_coord.x FUNCthe function you wish to evaluate=x-y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO abs_y: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=bnz_coord.y,sph_coord.y FUNCthe function you wish to evaluate=x-y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO abs_z: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=bnz_coord.z,sph_coord.z FUNCthe function you wish to evaluate=x-y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO rho: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=abs_x,abs_y,abs_z FUNCthe function you wish to evaluate=sqrt(x*x+y*y+z*z) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO theta: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=abs_z,rho FUNCthe function you wish to evaluate=acos(x/y) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=0.,pi phi: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=abs_x,abs_y FUNCthe function you wish to evaluate=atan2(y,x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=-pi,pi # Coordination number c: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=bnz GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=prot_noh R_0The r_0 parameter of the switching function=0.45
#contacts cont0: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont1: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=22 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont2: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=36 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont3: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=55 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont4: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=75 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont5: 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)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont6: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=107 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont7: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=126 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont8: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=150 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont9: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=169 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont10: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=181 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont11: 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)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont12: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=203 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont13: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=222 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont14: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=246 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont15: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=265 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont16: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=287 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont17: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=306 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont18: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=327 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont19: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=349 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont20: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=361 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont21: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=375 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont22: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=390 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont23: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=397 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont24: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=418 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont25: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=439 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont26: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=453 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont27: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=472 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont28: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=479 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont29: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=498 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont30: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=505 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont31: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=522 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont32: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=541 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont33: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=560 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont34: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=574 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont35: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=596 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont36: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=615 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont37: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=621 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont38: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=632 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont39: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=651 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont40: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=665 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont41: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=675 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont42: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=685 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont43: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=707 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont44: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=718 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont45: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=733 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont46: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=752 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont47: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=764 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont48: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=786 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont49: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=796 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont50: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=815 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont51: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=822 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont52: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=846 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont53: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=860 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont54: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=874 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont55: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=888 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont56: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=895 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont57: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=911 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont58: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=930 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont59: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=944 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont60: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=966 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont61: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=978 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont62: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=993 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont63: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1003 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont64: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1018 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont65: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1040 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont66: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1059 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont67: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1079 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont68: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1093 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont69: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1110 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont70: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1122 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont71: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1138 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont72: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1150 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont73: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1160 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont74: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1170 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont75: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1186 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont76: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1210 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont77: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1217 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont78: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1236 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont79: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1255 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont80: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1279 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont81: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1293 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont82: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1303 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont83: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1325 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont84: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1344 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont85: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1374 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont86: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1380 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont87: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1396 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont88: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1417 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont89: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1429 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont90: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1440 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont91: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1459 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont92: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1471 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont93: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1481 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont94: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1497 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont95: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1521 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont96: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1545 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont97: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1555 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont98: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1565 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont99: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1575 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont100: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1594 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont101: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1608 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont102: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1625 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont103: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1641 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont104: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1661 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont105: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1678 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont106: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1695 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont107: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1702 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont108: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1717 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont109: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1731 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont110: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1738 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont111: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1754 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont112: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1764 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont113: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1771 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont114: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1791 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont115: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1805 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont116: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1819 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont117: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1830 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont118: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1849 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont119: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1873 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont120: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1890 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont121: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1909 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont122: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1926 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont123: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1943 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont124: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1965 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont125: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=1989 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont126: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2013 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont127: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2025 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont128: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2040 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont129: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2050 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont130: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2060 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont131: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2076 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont132: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2090 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont133: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2109 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont134: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2119 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont135: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2141 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont136: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2152 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont137: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2176 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont138: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2200 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont139: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2221 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont140: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2235 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont141: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2252 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont142: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2274 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont143: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2280 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont144: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2294 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont145: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2318 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont146: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2328 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont147: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2350 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont148: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2374 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont149: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2390 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont150: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2409 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont151: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2423 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont152: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2437 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont153: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2447 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont154: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2471 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont155: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2485 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont156: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2492 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont157: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2506 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont158: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2530 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont159: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2542 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont160: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=2552 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=bnz SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12}
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=* FILEthe name of the file on which to output these quantities=CA_bnz_contacts_6_12.dat STRIDE the frequency with which the quantities of interest should be output=1 FLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More details STRIDEthe frequency with which all the open files should be flushed=500