PLUMED-NEST

Project ID: plumID:23.007
Source: plumed-nest/nrpe4/cv.dat
Originally used with PLUMED version: 2.4.2
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

# dihedrals
# phi
phi0: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=24,4,3,1
The TORSION action with label phi0 calculates a scalar quantityphi1: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=1,32,31,29
The TORSION action with label phi1 calculates a scalar quantityphi2: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=29,55,54,52

# psi
The TORSION action with label phi2 calculates a scalar quantitypsi0: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=26,24,4,3
The TORSION action with label psi0 calculates a scalar quantitypsi1: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=3,1,32,31
The TORSION action with label psi1 calculates a scalar quantitypsi2: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=31,29,55,54
The TORSION action with label psi2 calculates a scalar quantitypsi3: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=54,52,77,75

# omega
The TORSION action with label psi3 calculates a scalar quantityomega0: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=4,3,1,32
The TORSION action with label omega0 calculates a scalar quantityomega1: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=32,31,29,55
The TORSION action with label omega1 calculates a scalar quantityomega2: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=55,54,52,77

# chi-1
The TORSION action with label omega2 calculates a scalar quantitychi0: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=4,3,7,9
The TORSION action with label chi0 calculates a scalar quantitychi1: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=32,31,35,37
The TORSION action with label chi1 calculates a scalar quantitychi2: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=55,54,58,60
The TORSION action with label chi2 calculates a scalar quantitychi3: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=77,75,80,82

# chi-2
The TORSION action with label chi3 calculates a scalar quantitychi20: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=3,7,13,14
The TORSION action with label chi20 calculates a scalar quantitychi21: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=31,35,41,42
The TORSION action with label chi21 calculates a scalar quantitychi22: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=54,58,64,65
The TORSION action with label chi22 calculates a scalar quantitychi23: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=75,80,86,87
The TORSION action with label chi23 calculates a scalar quantity