PLUMED-NEST

Project ID: plumID:23.030
Source: T4L_benzene/opes_flooding/template_barr30/plumed_contact_6_12.dat
Originally used with PLUMED version: 2.9
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes

MOLINFO
This command is used to provide information on the molecules that are present in your system. More details
 
STRUCTURE
a file in pdb format containing a reference structure
=centered.pdb

The MOLINFO action with label  calculates something
WHOLEMOLECULES
This action is used to rebuild molecules that can become split by the periodic boundary conditions. More details
 
ENTITY0
the atoms that make up a molecule that you wish to align
=1-2593 
ENTITY1
the atoms that make up a molecule that you wish to align
=2594-2605
FIT_TO_TEMPLATE
This action is used to align a molecule to a template. More details
 
REFERENCE
a 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: 
GROUP
Define 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_FILE
the name of index file (gromacs syntax)
=index.ndx 
NDX_GROUP
the 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: 
GROUP
Define 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_FILE
the name of index file (gromacs syntax)
=index.ndx 
NDX_GROUP
the 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: 
GROUP
Define 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_FILE
the name of index file (gromacs syntax)
=index.ndx 
NDX_GROUP
the 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: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=sph
The CENTER action with label sph_center calculates somethingbnz_center: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=bnz

The CENTER action with label bnz_center calculates somethingsph_coord: 
POSITION
Calculate the components of the position of an atom. More details
 
ATOM
the 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: 
POSITION
Calculate the components of the position of an atom. More details
 
ATOM
the 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: 
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
 
ARG
the input to this function
=bnz_coord.x,sph_coord.x 
FUNC
the function you wish to evaluate
=x-y 
PERIODIC
if 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 somethingabs_y: 
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
 
ARG
the input to this function
=bnz_coord.y,sph_coord.y 
FUNC
the function you wish to evaluate
=x-y 
PERIODIC
if 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 somethingabs_z: 
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
 
ARG
the input to this function
=bnz_coord.z,sph_coord.z 
FUNC
the function you wish to evaluate
=x-y 
PERIODIC
if 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 somethingrho: 
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
 
ARG
the input to this function
=abs_x,abs_y,abs_z 
FUNC
the function you wish to evaluate
=sqrt(x*x+y*y+z*z 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
The MATHEVAL action with label rho calculates somethingtheta: 
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
 
ARG
the input to this function
=abs_z,rho 
FUNC
the function you wish to evaluate
=acos(x/y 
PERIODIC
if 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 somethingphi: 
MATHEVAL
An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details
 
ARG
the input to this function
=abs_x,abs_y 
FUNC
the function you wish to evaluate
=atan2(y,x 
PERIODIC
if 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 somethingc: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=bnz 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=prot_noh 
R_0
The 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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=5 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=22 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=36 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=55 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=75 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=90 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=107 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=126 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=150 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=169 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=181 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=196 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=203 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=222 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=246 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=265 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=287 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=306 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=327 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=349 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=361 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=375 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=390 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=397 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=418 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=439 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=453 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=472 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=479 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=498 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=505 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=522 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=541 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=560 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=574 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=596 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=615 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=621 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=632 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=651 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=665 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=675 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=685 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=707 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=718 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=733 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=752 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=764 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=786 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=796 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=815 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=822 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=846 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=860 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=874 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=888 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=895 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=911 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=930 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=944 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=966 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=978 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=993 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1003 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1018 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1040 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1059 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1079 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1093 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1110 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1122 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1138 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1150 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1160 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1170 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1186 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1210 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1217 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1236 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1255 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1279 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1293 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1303 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1325 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1344 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1374 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1380 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1396 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1417 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1429 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1440 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1459 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1471 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1481 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1497 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1521 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1545 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1555 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1565 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1575 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1594 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1608 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1625 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1641 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1661 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1678 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1695 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1702 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1717 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1731 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1738 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1754 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1764 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1771 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1791 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1805 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1819 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1830 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1849 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1873 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1890 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1909 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1926 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1943 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1965 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=1989 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2013 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2025 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2040 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2050 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2060 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2076 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2090 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2109 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2119 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2141 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2152 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2176 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2200 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2221 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2235 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2252 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2274 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2280 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2294 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2318 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2328 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2350 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2374 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2390 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2409 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2423 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2437 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2447 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2471 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2485 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2492 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2506 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2530 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2542 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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: 
COORDINATION
Calculate coordination numbers. More details
 
GROUPA
First list of atoms
=2552 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=bnz 
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={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 coordination
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
 
FILE
the 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

FLUSH
This command instructs plumed to flush all the open files with a user specified frequency. More details
 
STRIDE
the frequency with which all the open files should be flushed
=500