PLUMED-NEST

Project ID: plumID:22.030
Source: plumed/AIB9/plumed.dat
Originally used with PLUMED version: 2.4
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

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
=1-129
  
phi_1:  
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=5,7,9,18
The TORSION action with label phi_1 calculates a scalar quantitypsi_1:  
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=7,9,18,20
The TORSION action with label psi_1 calculates a scalar quantity
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=phi_1,psi_1 
STRIDE
 the frequency with which the quantities of interest should be output
=1 
FILE
the name of the file on which to output these quantities
=COLVAR_1

phi_2:  
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=18,20,22,31
The TORSION action with label phi_2 calculates a scalar quantitypsi_2:  
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=20,22,31,33
The TORSION action with label psi_2 calculates a scalar quantity
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=phi_2,psi_2 
STRIDE
 the frequency with which the quantities of interest should be output
=1 
FILE
the name of the file on which to output these quantities
=COLVAR_2

phi_3:  
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=31,33,35,44
The TORSION action with label phi_3 calculates a scalar quantitypsi_3:  
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=33,35,44,46
The TORSION action with label psi_3 calculates a scalar quantity
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=phi_3,psi_3 
STRIDE
 the frequency with which the quantities of interest should be output
=1 
FILE
the name of the file on which to output these quantities
=COLVAR_3

phi_4:  
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=44,46,48,57
The TORSION action with label phi_4 calculates a scalar quantitypsi_4:  
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=46,48,57,59
The TORSION action with label psi_4 calculates a scalar quantity
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=phi_4,psi_4 
STRIDE
 the frequency with which the quantities of interest should be output
=1 
FILE
the name of the file on which to output these quantities
=COLVAR_4

phi_5:  
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=57,59,61,70
The TORSION action with label phi_5 calculates a scalar quantitypsi_5:  
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=59,61,70,72
The TORSION action with label psi_5 calculates a scalar quantity
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=phi_5,psi_5 
STRIDE
 the frequency with which the quantities of interest should be output
=1 
FILE
the name of the file on which to output these quantities
=COLVAR_5

phi_6:  
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=70,72,74,83
The TORSION action with label phi_6 calculates a scalar quantitypsi_6:  
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=72,74,83,85
The TORSION action with label psi_6 calculates a scalar quantity
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=phi_6,psi_6 
STRIDE
 the frequency with which the quantities of interest should be output
=1 
FILE
the name of the file on which to output these quantities
=COLVAR_6

phi_7:  
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=83,85,87,96
The TORSION action with label phi_7 calculates a scalar quantitypsi_7:  
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=85,87,96,98
The TORSION action with label psi_7 calculates a scalar quantity
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=phi_7,psi_7 
STRIDE
 the frequency with which the quantities of interest should be output
=1 
FILE
the name of the file on which to output these quantities
=COLVAR_7

phi_8:  
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=96,98,100,109
The TORSION action with label phi_8 calculates a scalar quantitypsi_8:  
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=98,100,109,111
The TORSION action with label psi_8 calculates a scalar quantity
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=phi_8,psi_8 
STRIDE
 the frequency with which the quantities of interest should be output
=1 
FILE
the name of the file on which to output these quantities
=COLVAR_8

phi_9:  
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=109,111,113,122
The TORSION action with label phi_9 calculates a scalar quantitypsi_9:  
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=111,113,122,124
The TORSION action with label psi_9 calculates a scalar quantity
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=phi_9,psi_9 
STRIDE
 the frequency with which the quantities of interest should be output
=1 
FILE
the name of the file on which to output these quantities
=COLVAR_9