Project ID: plumID:23.030
Source: T4L_benzene/opes_flooding/template_barr30/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
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 cCOORDINATIONCalculate 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