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
MOLINFOThis command is used to provide information on the molecules that are present in your system. More detailsSTRUCTURE=centered.pdba file in pdb format containing a reference structureWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsENTITY0=1-2593the atoms that make up a molecule that you wish to alignENTITY1=2594-2605the atoms that make up a molecule that you wish to alignFIT_TO_TEMPLATEThis action is used to align a molecule to a template. More detailsREFERENCE=heavy_atoms.pdba file in pdb format containing the reference structure and the atoms involved in the CVTYPE=OPTIMALthe manner in which RMSD alignment is performed
# 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 detailsNDX_FILE=index.ndxthe name of index file (gromacs syntax)NDX_GROUP=Protein-H sph:the name of the group to be imported (gromacs syntax) - first group found is used by defaultGROUPDefine 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 detailsNDX_FILE=index.ndxthe name of index file (gromacs syntax)NDX_GROUP=sphere bnz:the name of the group to be imported (gromacs syntax) - first group found is used by defaultGROUPDefine 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 detailsNDX_FILE=index.ndxthe name of index file (gromacs syntax)NDX_GROUP=BNZ_noHthe name of the group to be imported (gromacs syntax) - first group found is used by default
#WRAPAROUND ATOMS=bnz AROUND=sph
sph_center:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=sph bnz_center:the group of atoms that you are calculating the Gyration Tensor forCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=bnzthe group of atoms that you are calculating the Gyration Tensor for
sph_coord:POSITIONCalculate the components of the position of an atom. More detailsATOM=sph_centerthe atom numberNOPBCbnz_coord:ignore the periodic boundary conditions when calculating distancesPOSITIONCalculate the components of the position of an atom. More detailsATOM=bnz_centerthe atom numberNOPBCignore 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 detailsARG=bnz_coord.x,sph_coord.xthe input to this functionFUNC=x-ythe function you wish to evaluatePERIODIC=NO abs_y:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=bnz_coord.y,sph_coord.ythe input to this functionFUNC=x-ythe function you wish to evaluatePERIODIC=NO abs_z:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=bnz_coord.z,sph_coord.zthe input to this functionFUNC=x-ythe function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
rho:MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=abs_x,abs_y,abs_zthe input to this functionFUNC=sqrt(x*x+y*y+z*zthe function you wish to evaluatePERIODIC=NO theta:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=abs_z,rhothe input to this functionFUNC=acos(x/ythe function you wish to evaluatePERIODIC=0.,pi phi:if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=abs_x,abs_ythe input to this functionFUNC=atan2(y,xthe function you wish to evaluatePERIODIC=-pi,piif the output of your function is periodic then you should specify the periodicity of the function
# Coordination number c:COORDINATIONCalculate coordination numbers. More detailsGROUPA=bnzFirst list of atomsGROUPB=prot_nohSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=0.45The r_0 parameter of the switching function
#contacts cont0:COORDINATIONCalculate coordination numbers. More detailsGROUPA=5First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont1:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=22First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont2:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=36First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont3:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=55First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont4:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=75First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont5:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=90First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont6:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=107First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont7:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=126First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont8:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=150First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont9:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=169First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont10:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=181First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont11:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=196First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont12:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=203First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont13:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=222First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont14:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=246First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont15:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=265First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont16:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=287First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont17:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=306First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont18:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=327First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont19:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=349First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont20:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=361First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont21:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=375First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont22:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=390First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont23:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=397First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont24:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=418First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont25:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=439First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont26:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=453First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont27:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=472First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont28:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=479First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont29:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=498First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont30:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=505First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont31:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=522First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont32:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=541First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont33:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=560First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont34:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=574First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont35:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=596First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont36:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=615First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont37:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=621First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont38:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=632First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont39:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=651First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont40:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=665First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont41:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=675First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont42:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=685First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont43:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=707First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont44:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=718First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont45:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=733First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont46:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=752First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont47:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=764First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont48:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=786First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont49:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=796First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont50:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=815First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont51:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=822First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont52:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=846First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont53:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=860First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont54:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=874First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont55:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=888First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont56:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=895First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont57:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=911First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont58:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=930First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont59:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=944First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont60:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=966First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont61:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=978First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont62:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=993First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont63:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1003First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont64:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1018First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont65:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1040First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont66:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1059First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont67:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1079First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont68:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1093First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont69:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1110First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont70:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1122First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont71:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1138First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont72:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1150First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont73:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1160First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont74:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1170First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont75:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1186First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont76:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1210First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont77:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1217First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont78:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1236First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont79:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1255First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont80:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1279First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont81:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1293First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont82:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1303First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont83:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1325First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont84:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1344First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont85:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1374First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont86:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1380First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont87:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1396First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont88:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1417First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont89:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1429First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont90:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1440First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont91:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1459First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont92:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1471First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont93:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1481First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont94:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1497First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont95:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1521First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont96:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1545First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont97:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1555First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont98:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1565First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont99:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1575First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont100:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1594First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont101:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1608First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont102:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1625First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont103:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1641First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont104:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1661First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont105:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1678First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont106:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1695First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont107:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1702First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont108:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1717First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont109:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1731First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont110:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1738First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont111:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1754First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont112:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1764First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont113:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1771First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont114:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1791First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont115:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1805First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont116:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1819First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont117:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1830First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont118:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1849First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont119:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1873First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont120:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1890First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont121:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1909First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont122:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1926First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont123:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1943First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont124:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1965First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont125:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1989First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont126:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2013First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont127:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2025First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont128:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2040First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont129:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2050First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont130:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2060First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont131:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2076First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont132:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2090First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont133:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2109First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont134:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2119First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont135:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2141First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont136:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2152First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont137:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2176First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont138:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2200First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont139:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2221First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont140:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2235First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont141:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2252First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont142:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2274First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont143:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2280First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont144:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2294First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont145:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2318First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont146:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2328First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont147:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2350First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont148:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2374First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont149:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2390First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont150:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2409First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont151:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2423First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont152:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2437First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont153:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2447First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont154:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2471First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont155:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2485First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont156:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2492First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont157:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2506First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont158:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2530First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont159:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2542First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12} cont160:This keyword is used if you want to employ an alternative to the continuous switching function defined aboveCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2552First list of atomsGROUPB=bnzSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL D_0=0.0 R_0=0.60 NN=6 MM=12}This keyword is used if you want to employ an alternative to the continuous switching function defined abovePrint quantities to a file. More detailsARGthe input for this action is the scalar output from one or more other actionsFILE=CA_bnz_contacts_6_12.datthe name of the file on which to output these quantitiesSTRIDE=1the frequency with which the quantities of interest should be outputFLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More detailsSTRIDE=500the frequency with which all the open files should be flushed