PLUMED-NEST by plumed-nest

Project ID: plumID:23.030
Source: T4L_benzene/opes_explore/template/plumed_contact_6_12.dat
Originally used with PLUMED version: 2.9
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
Click on the labels of the actions for more information on what each action computes
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

The MOLINFO action with label  calculates somethingWHOLEMOLECULESThis 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
The GROUP action with label prot_noh calculates somethingsph: 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
The GROUP action with label sph calculates somethingbnz: 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


The GROUP action with label bnz calculates somethingsph_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
The CENTER action with label sph_center calculates the following quantities: Quantity    Description  
sph_center.value the position of the center of massbnz_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

The CENTER action with label bnz_center calculates the following quantities: Quantity    Description  
bnz_center.value the position of the center of masssph_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
The POSITION action with label sph_coord calculates the following quantities: Quantity    Description  
sph_coord.x the x-component of the atom position
sph_coord.y the y-component of the atom position
sph_coord.z the z-component of the atom positionbnz_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

The POSITION action with label bnz_coord calculates the following quantities: Quantity    Description  
bnz_coord.x the x-component of the atom position
bnz_coord.y the y-component of the atom position
bnz_coord.z the z-component of the atom positionabs_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
The MATHEVAL action with label abs_x calculates the following quantities: Quantity    Description  
abs_x.value an arbitrary functionabs_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
The MATHEVAL action with label abs_y calculates the following quantities: Quantity    Description  
abs_y.value an arbitrary functionabs_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

The MATHEVAL action with label abs_z calculates the following quantities: Quantity    Description  
abs_z.value an arbitrary functionrho: 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
The MATHEVAL action with label rho calculates the following quantities: Quantity    Description  
rho.value an arbitrary functiontheta: 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
The MATHEVAL action with label theta calculates the following quantities: Quantity    Description  
theta.value an arbitrary functionphi: 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
The MATHEVAL action with label phi calculates the following quantities: Quantity    Description  
phi.value an arbitrary functionc: COORDINATIONCalculate coordination numbers. 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
The COORDINATION action with label c calculates the following quantities: Quantity    Description  
c.value the value of the coordinationcont0: 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}
The COORDINATION action with label cont0 calculates the following quantities: Quantity    Description  
cont0.value the value of the coordinationcont1: 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}
The COORDINATION action with label cont1 calculates the following quantities: Quantity    Description  
cont1.value the value of the coordinationcont2: 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}
The COORDINATION action with label cont2 calculates the following quantities: Quantity    Description  
cont2.value the value of the coordinationcont3: 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}
The COORDINATION action with label cont3 calculates the following quantities: Quantity    Description  
cont3.value the value of the coordinationcont4: 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}
The COORDINATION action with label cont4 calculates the following quantities: Quantity    Description  
cont4.value the value of the coordinationcont5: 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}
The COORDINATION action with label cont5 calculates the following quantities: Quantity    Description  
cont5.value the value of the coordinationcont6: 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}
The COORDINATION action with label cont6 calculates the following quantities: Quantity    Description  
cont6.value the value of the coordinationcont7: 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}
The COORDINATION action with label cont7 calculates the following quantities: Quantity    Description  
cont7.value the value of the coordinationcont8: 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}
The COORDINATION action with label cont8 calculates the following quantities: Quantity    Description  
cont8.value the value of the coordinationcont9: 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}
The COORDINATION action with label cont9 calculates the following quantities: Quantity    Description  
cont9.value the value of the coordinationcont10: 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}
The COORDINATION action with label cont10 calculates the following quantities: Quantity    Description  
cont10.value the value of the coordinationcont11: 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}
The COORDINATION action with label cont11 calculates the following quantities: Quantity    Description  
cont11.value the value of the coordinationcont12: 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}
The COORDINATION action with label cont12 calculates the following quantities: Quantity    Description  
cont12.value the value of the coordinationcont13: 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}
The COORDINATION action with label cont13 calculates the following quantities: Quantity    Description  
cont13.value the value of the coordinationcont14: 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}
The COORDINATION action with label cont14 calculates the following quantities: Quantity    Description  
cont14.value the value of the coordinationcont15: 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}
The COORDINATION action with label cont15 calculates the following quantities: Quantity    Description  
cont15.value the value of the coordinationcont16: 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}
The COORDINATION action with label cont16 calculates the following quantities: Quantity    Description  
cont16.value the value of the coordinationcont17: 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}
The COORDINATION action with label cont17 calculates the following quantities: Quantity    Description  
cont17.value the value of the coordinationcont18: 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}
The COORDINATION action with label cont18 calculates the following quantities: Quantity    Description  
cont18.value the value of the coordinationcont19: 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}
The COORDINATION action with label cont19 calculates the following quantities: Quantity    Description  
cont19.value the value of the coordinationcont20: 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}
The COORDINATION action with label cont20 calculates the following quantities: Quantity    Description  
cont20.value the value of the coordinationcont21: 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}
The COORDINATION action with label cont21 calculates the following quantities: Quantity    Description  
cont21.value the value of the coordinationcont22: 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}
The COORDINATION action with label cont22 calculates the following quantities: Quantity    Description  
cont22.value the value of the coordinationcont23: 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}
The COORDINATION action with label cont23 calculates the following quantities: Quantity    Description  
cont23.value the value of the coordinationcont24: 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}
The COORDINATION action with label cont24 calculates the following quantities: Quantity    Description  
cont24.value the value of the coordinationcont25: 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}
The COORDINATION action with label cont25 calculates the following quantities: Quantity    Description  
cont25.value the value of the coordinationcont26: 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}
The COORDINATION action with label cont26 calculates the following quantities: Quantity    Description  
cont26.value the value of the coordinationcont27: 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}
The COORDINATION action with label cont27 calculates the following quantities: Quantity    Description  
cont27.value the value of the coordinationcont28: 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}
The COORDINATION action with label cont28 calculates the following quantities: Quantity    Description  
cont28.value the value of the coordinationcont29: 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}
The COORDINATION action with label cont29 calculates the following quantities: Quantity    Description  
cont29.value the value of the coordinationcont30: 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}
The COORDINATION action with label cont30 calculates the following quantities: Quantity    Description  
cont30.value the value of the coordinationcont31: 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}
The COORDINATION action with label cont31 calculates the following quantities: Quantity    Description  
cont31.value the value of the coordinationcont32: 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}
The COORDINATION action with label cont32 calculates the following quantities: Quantity    Description  
cont32.value the value of the coordinationcont33: 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}
The COORDINATION action with label cont33 calculates the following quantities: Quantity    Description  
cont33.value the value of the coordinationcont34: 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}
The COORDINATION action with label cont34 calculates the following quantities: Quantity    Description  
cont34.value the value of the coordinationcont35: 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}
The COORDINATION action with label cont35 calculates the following quantities: Quantity    Description  
cont35.value the value of the coordinationcont36: 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}
The COORDINATION action with label cont36 calculates the following quantities: Quantity    Description  
cont36.value the value of the coordinationcont37: 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}
The COORDINATION action with label cont37 calculates the following quantities: Quantity    Description  
cont37.value the value of the coordinationcont38: 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}
The COORDINATION action with label cont38 calculates the following quantities: Quantity    Description  
cont38.value the value of the coordinationcont39: 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}
The COORDINATION action with label cont39 calculates the following quantities: Quantity    Description  
cont39.value the value of the coordinationcont40: 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}
The COORDINATION action with label cont40 calculates the following quantities: Quantity    Description  
cont40.value the value of the coordinationcont41: 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}
The COORDINATION action with label cont41 calculates the following quantities: Quantity    Description  
cont41.value the value of the coordinationcont42: 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}
The COORDINATION action with label cont42 calculates the following quantities: Quantity    Description  
cont42.value the value of the coordinationcont43: 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}
The COORDINATION action with label cont43 calculates the following quantities: Quantity    Description  
cont43.value the value of the coordinationcont44: 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}
The COORDINATION action with label cont44 calculates the following quantities: Quantity    Description  
cont44.value the value of the coordinationcont45: 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}
The COORDINATION action with label cont45 calculates the following quantities: Quantity    Description  
cont45.value the value of the coordinationcont46: 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}
The COORDINATION action with label cont46 calculates the following quantities: Quantity    Description  
cont46.value the value of the coordinationcont47: 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}
The COORDINATION action with label cont47 calculates the following quantities: Quantity    Description  
cont47.value the value of the coordinationcont48: 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}
The COORDINATION action with label cont48 calculates the following quantities: Quantity    Description  
cont48.value the value of the coordinationcont49: 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}
The COORDINATION action with label cont49 calculates the following quantities: Quantity    Description  
cont49.value the value of the coordinationcont50: 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}
The COORDINATION action with label cont50 calculates the following quantities: Quantity    Description  
cont50.value the value of the coordinationcont51: 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}
The COORDINATION action with label cont51 calculates the following quantities: Quantity    Description  
cont51.value the value of the coordinationcont52: 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}
The COORDINATION action with label cont52 calculates the following quantities: Quantity    Description  
cont52.value the value of the coordinationcont53: 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}
The COORDINATION action with label cont53 calculates the following quantities: Quantity    Description  
cont53.value the value of the coordinationcont54: 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}
The COORDINATION action with label cont54 calculates the following quantities: Quantity    Description  
cont54.value the value of the coordinationcont55: 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}
The COORDINATION action with label cont55 calculates the following quantities: Quantity    Description  
cont55.value the value of the coordinationcont56: 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}
The COORDINATION action with label cont56 calculates the following quantities: Quantity    Description  
cont56.value the value of the coordinationcont57: 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}
The COORDINATION action with label cont57 calculates the following quantities: Quantity    Description  
cont57.value the value of the coordinationcont58: 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}
The COORDINATION action with label cont58 calculates the following quantities: Quantity    Description  
cont58.value the value of the coordinationcont59: 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}
The COORDINATION action with label cont59 calculates the following quantities: Quantity    Description  
cont59.value the value of the coordinationcont60: 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}
The COORDINATION action with label cont60 calculates the following quantities: Quantity    Description  
cont60.value the value of the coordinationcont61: 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}
The COORDINATION action with label cont61 calculates the following quantities: Quantity    Description  
cont61.value the value of the coordinationcont62: 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}
The COORDINATION action with label cont62 calculates the following quantities: Quantity    Description  
cont62.value the value of the coordinationcont63: 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}
The COORDINATION action with label cont63 calculates the following quantities: Quantity    Description  
cont63.value the value of the coordinationcont64: 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}
The COORDINATION action with label cont64 calculates the following quantities: Quantity    Description  
cont64.value the value of the coordinationcont65: 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}
The COORDINATION action with label cont65 calculates the following quantities: Quantity    Description  
cont65.value the value of the coordinationcont66: 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}
The COORDINATION action with label cont66 calculates the following quantities: Quantity    Description  
cont66.value the value of the coordinationcont67: 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}
The COORDINATION action with label cont67 calculates the following quantities: Quantity    Description  
cont67.value the value of the coordinationcont68: 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}
The COORDINATION action with label cont68 calculates the following quantities: Quantity    Description  
cont68.value the value of the coordinationcont69: 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}
The COORDINATION action with label cont69 calculates the following quantities: Quantity    Description  
cont69.value the value of the coordinationcont70: 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}
The COORDINATION action with label cont70 calculates the following quantities: Quantity    Description  
cont70.value the value of the coordinationcont71: 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}
The COORDINATION action with label cont71 calculates the following quantities: Quantity    Description  
cont71.value the value of the coordinationcont72: 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}
The COORDINATION action with label cont72 calculates the following quantities: Quantity    Description  
cont72.value the value of the coordinationcont73: 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}
The COORDINATION action with label cont73 calculates the following quantities: Quantity    Description  
cont73.value the value of the coordinationcont74: 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}
The COORDINATION action with label cont74 calculates the following quantities: Quantity    Description  
cont74.value the value of the coordinationcont75: 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}
The COORDINATION action with label cont75 calculates the following quantities: Quantity    Description  
cont75.value the value of the coordinationcont76: 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}
The COORDINATION action with label cont76 calculates the following quantities: Quantity    Description  
cont76.value the value of the coordinationcont77: 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}
The COORDINATION action with label cont77 calculates the following quantities: Quantity    Description  
cont77.value the value of the coordinationcont78: 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}
The COORDINATION action with label cont78 calculates the following quantities: Quantity    Description  
cont78.value the value of the coordinationcont79: 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}
The COORDINATION action with label cont79 calculates the following quantities: Quantity    Description  
cont79.value the value of the coordinationcont80: 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}
The COORDINATION action with label cont80 calculates the following quantities: Quantity    Description  
cont80.value the value of the coordinationcont81: 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}
The COORDINATION action with label cont81 calculates the following quantities: Quantity    Description  
cont81.value the value of the coordinationcont82: 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}
The COORDINATION action with label cont82 calculates the following quantities: Quantity    Description  
cont82.value the value of the coordinationcont83: 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}
The COORDINATION action with label cont83 calculates the following quantities: Quantity    Description  
cont83.value the value of the coordinationcont84: 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}
The COORDINATION action with label cont84 calculates the following quantities: Quantity    Description  
cont84.value the value of the coordinationcont85: 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}
The COORDINATION action with label cont85 calculates the following quantities: Quantity    Description  
cont85.value the value of the coordinationcont86: 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}
The COORDINATION action with label cont86 calculates the following quantities: Quantity    Description  
cont86.value the value of the coordinationcont87: 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}
The COORDINATION action with label cont87 calculates the following quantities: Quantity    Description  
cont87.value the value of the coordinationcont88: 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}
The COORDINATION action with label cont88 calculates the following quantities: Quantity    Description  
cont88.value the value of the coordinationcont89: 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}
The COORDINATION action with label cont89 calculates the following quantities: Quantity    Description  
cont89.value the value of the coordinationcont90: 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}
The COORDINATION action with label cont90 calculates the following quantities: Quantity    Description  
cont90.value the value of the coordinationcont91: 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}
The COORDINATION action with label cont91 calculates the following quantities: Quantity    Description  
cont91.value the value of the coordinationcont92: 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}
The COORDINATION action with label cont92 calculates the following quantities: Quantity    Description  
cont92.value the value of the coordinationcont93: 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}
The COORDINATION action with label cont93 calculates the following quantities: Quantity    Description  
cont93.value the value of the coordinationcont94: 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}
The COORDINATION action with label cont94 calculates the following quantities: Quantity    Description  
cont94.value the value of the coordinationcont95: 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}
The COORDINATION action with label cont95 calculates the following quantities: Quantity    Description  
cont95.value the value of the coordinationcont96: 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}
The COORDINATION action with label cont96 calculates the following quantities: Quantity    Description  
cont96.value the value of the coordinationcont97: 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}
The COORDINATION action with label cont97 calculates the following quantities: Quantity    Description  
cont97.value the value of the coordinationcont98: 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}
The COORDINATION action with label cont98 calculates the following quantities: Quantity    Description  
cont98.value the value of the coordinationcont99: 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}
The COORDINATION action with label cont99 calculates the following quantities: Quantity    Description  
cont99.value the value of the coordinationcont100: 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}
The COORDINATION action with label cont100 calculates the following quantities: Quantity    Description  
cont100.value the value of the coordinationcont101: 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}
The COORDINATION action with label cont101 calculates the following quantities: Quantity    Description  
cont101.value the value of the coordinationcont102: 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}
The COORDINATION action with label cont102 calculates the following quantities: Quantity    Description  
cont102.value the value of the coordinationcont103: 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}
The COORDINATION action with label cont103 calculates the following quantities: Quantity    Description  
cont103.value the value of the coordinationcont104: 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}
The COORDINATION action with label cont104 calculates the following quantities: Quantity    Description  
cont104.value the value of the coordinationcont105: 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}
The COORDINATION action with label cont105 calculates the following quantities: Quantity    Description  
cont105.value the value of the coordinationcont106: 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}
The COORDINATION action with label cont106 calculates the following quantities: Quantity    Description  
cont106.value the value of the coordinationcont107: 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}
The COORDINATION action with label cont107 calculates the following quantities: Quantity    Description  
cont107.value the value of the coordinationcont108: 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}
The COORDINATION action with label cont108 calculates the following quantities: Quantity    Description  
cont108.value the value of the coordinationcont109: 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}
The COORDINATION action with label cont109 calculates the following quantities: Quantity    Description  
cont109.value the value of the coordinationcont110: 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}
The COORDINATION action with label cont110 calculates the following quantities: Quantity    Description  
cont110.value the value of the coordinationcont111: 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}
The COORDINATION action with label cont111 calculates the following quantities: Quantity    Description  
cont111.value the value of the coordinationcont112: 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}
The COORDINATION action with label cont112 calculates the following quantities: Quantity    Description  
cont112.value the value of the coordinationcont113: 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}
The COORDINATION action with label cont113 calculates the following quantities: Quantity    Description  
cont113.value the value of the coordinationcont114: 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}
The COORDINATION action with label cont114 calculates the following quantities: Quantity    Description  
cont114.value the value of the coordinationcont115: 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}
The COORDINATION action with label cont115 calculates the following quantities: Quantity    Description  
cont115.value the value of the coordinationcont116: 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}
The COORDINATION action with label cont116 calculates the following quantities: Quantity    Description  
cont116.value the value of the coordinationcont117: 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}
The COORDINATION action with label cont117 calculates the following quantities: Quantity    Description  
cont117.value the value of the coordinationcont118: 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}
The COORDINATION action with label cont118 calculates the following quantities: Quantity    Description  
cont118.value the value of the coordinationcont119: 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}
The COORDINATION action with label cont119 calculates the following quantities: Quantity    Description  
cont119.value the value of the coordinationcont120: 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}
The COORDINATION action with label cont120 calculates the following quantities: Quantity    Description  
cont120.value the value of the coordinationcont121: 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}
The COORDINATION action with label cont121 calculates the following quantities: Quantity    Description  
cont121.value the value of the coordinationcont122: 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}
The COORDINATION action with label cont122 calculates the following quantities: Quantity    Description  
cont122.value the value of the coordinationcont123: 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}
The COORDINATION action with label cont123 calculates the following quantities: Quantity    Description  
cont123.value the value of the coordinationcont124: 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}
The COORDINATION action with label cont124 calculates the following quantities: Quantity    Description  
cont124.value the value of the coordinationcont125: 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}
The COORDINATION action with label cont125 calculates the following quantities: Quantity    Description  
cont125.value the value of the coordinationcont126: 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}
The COORDINATION action with label cont126 calculates the following quantities: Quantity    Description  
cont126.value the value of the coordinationcont127: 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}
The COORDINATION action with label cont127 calculates the following quantities: Quantity    Description  
cont127.value the value of the coordinationcont128: 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}
The COORDINATION action with label cont128 calculates the following quantities: Quantity    Description  
cont128.value the value of the coordinationcont129: 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}
The COORDINATION action with label cont129 calculates the following quantities: Quantity    Description  
cont129.value the value of the coordinationcont130: 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}
The COORDINATION action with label cont130 calculates the following quantities: Quantity    Description  
cont130.value the value of the coordinationcont131: 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}
The COORDINATION action with label cont131 calculates the following quantities: Quantity    Description  
cont131.value the value of the coordinationcont132: 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}
The COORDINATION action with label cont132 calculates the following quantities: Quantity    Description  
cont132.value the value of the coordinationcont133: 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}
The COORDINATION action with label cont133 calculates the following quantities: Quantity    Description  
cont133.value the value of the coordinationcont134: 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}
The COORDINATION action with label cont134 calculates the following quantities: Quantity    Description  
cont134.value the value of the coordinationcont135: 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}
The COORDINATION action with label cont135 calculates the following quantities: Quantity    Description  
cont135.value the value of the coordinationcont136: 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}
The COORDINATION action with label cont136 calculates the following quantities: Quantity    Description  
cont136.value the value of the coordinationcont137: 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}
The COORDINATION action with label cont137 calculates the following quantities: Quantity    Description  
cont137.value the value of the coordinationcont138: 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}
The COORDINATION action with label cont138 calculates the following quantities: Quantity    Description  
cont138.value the value of the coordinationcont139: 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}
The COORDINATION action with label cont139 calculates the following quantities: Quantity    Description  
cont139.value the value of the coordinationcont140: 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}
The COORDINATION action with label cont140 calculates the following quantities: Quantity    Description  
cont140.value the value of the coordinationcont141: 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}
The COORDINATION action with label cont141 calculates the following quantities: Quantity    Description  
cont141.value the value of the coordinationcont142: 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}
The COORDINATION action with label cont142 calculates the following quantities: Quantity    Description  
cont142.value the value of the coordinationcont143: 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}
The COORDINATION action with label cont143 calculates the following quantities: Quantity    Description  
cont143.value the value of the coordinationcont144: 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}
The COORDINATION action with label cont144 calculates the following quantities: Quantity    Description  
cont144.value the value of the coordinationcont145: 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}
The COORDINATION action with label cont145 calculates the following quantities: Quantity    Description  
cont145.value the value of the coordinationcont146: 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}
The COORDINATION action with label cont146 calculates the following quantities: Quantity    Description  
cont146.value the value of the coordinationcont147: 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}
The COORDINATION action with label cont147 calculates the following quantities: Quantity    Description  
cont147.value the value of the coordinationcont148: 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}
The COORDINATION action with label cont148 calculates the following quantities: Quantity    Description  
cont148.value the value of the coordinationcont149: 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}
The COORDINATION action with label cont149 calculates the following quantities: Quantity    Description  
cont149.value the value of the coordinationcont150: 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}
The COORDINATION action with label cont150 calculates the following quantities: Quantity    Description  
cont150.value the value of the coordinationcont151: 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}
The COORDINATION action with label cont151 calculates the following quantities: Quantity    Description  
cont151.value the value of the coordinationcont152: 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}
The COORDINATION action with label cont152 calculates the following quantities: Quantity    Description  
cont152.value the value of the coordinationcont153: 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}
The COORDINATION action with label cont153 calculates the following quantities: Quantity    Description  
cont153.value the value of the coordinationcont154: 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}
The COORDINATION action with label cont154 calculates the following quantities: Quantity    Description  
cont154.value the value of the coordinationcont155: 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}
The COORDINATION action with label cont155 calculates the following quantities: Quantity    Description  
cont155.value the value of the coordinationcont156: 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}
The COORDINATION action with label cont156 calculates the following quantities: Quantity    Description  
cont156.value the value of the coordinationcont157: 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}
The COORDINATION action with label cont157 calculates the following quantities: Quantity    Description  
cont157.value the value of the coordinationcont158: 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}
The COORDINATION action with label cont158 calculates the following quantities: Quantity    Description  
cont158.value the value of the coordinationcont159: 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}
The COORDINATION action with label cont159 calculates the following quantities: Quantity    Description  
cont159.value the value of the coordinationcont160: 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}

The COORDINATION action with label cont160 calculates the following quantities: Quantity    Description  
cont160.value the value of the coordinationPRINTPrint 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
Quantity	Description
sph_center.value	the position of the center of mass
Quantity	Description
bnz_center.value	the position of the center of mass
Quantity	Description
sph_coord.x	the x-component of the atom position
sph_coord.y	the y-component of the atom position
sph_coord.z	the z-component of the atom position
Quantity	Description
bnz_coord.x	the x-component of the atom position
bnz_coord.y	the y-component of the atom position
bnz_coord.z	the z-component of the atom position
Quantity	Description
c.value	the value of the coordination
Quantity	Description
cont0.value	the value of the coordination
Quantity	Description
cont1.value	the value of the coordination
Quantity	Description
cont2.value	the value of the coordination
Quantity	Description
cont3.value	the value of the coordination
Quantity	Description
cont4.value	the value of the coordination
Quantity	Description
cont5.value	the value of the coordination
Quantity	Description
cont6.value	the value of the coordination
Quantity	Description
cont7.value	the value of the coordination
Quantity	Description
cont8.value	the value of the coordination
Quantity	Description
cont9.value	the value of the coordination
Quantity	Description
cont10.value	the value of the coordination
Quantity	Description
cont11.value	the value of the coordination
Quantity	Description
cont12.value	the value of the coordination
Quantity	Description
cont13.value	the value of the coordination
Quantity	Description
cont14.value	the value of the coordination
PLUMED-NEST

The public repository of the PLUMED consortium
