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

WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=1-129
  
The WHOLEMOLECULES action with label  calculates somethingphi_1The TORSION action with label phi_1 calculates the following quantities:
 Quantity   
 Type   
 Description  
phi_1
scalar
the TORSION involving these atoms:  TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=5,7,9,18
psi_1The TORSION action with label psi_1 calculates the following quantities:
 Quantity   
 Type   
 Description  
psi_1
scalar
the TORSION involving these atoms:  TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=7,9,18,20
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=phi_1,psi_1 STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=COLVAR_1

phi_2The TORSION action with label phi_2 calculates the following quantities:
 Quantity   
 Type   
 Description  
phi_2
scalar
the TORSION involving these atoms:  TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=18,20,22,31
psi_2The TORSION action with label psi_2 calculates the following quantities:
 Quantity   
 Type   
 Description  
psi_2
scalar
the TORSION involving these atoms:  TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=20,22,31,33
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=phi_2,psi_2 STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=COLVAR_2

phi_3The TORSION action with label phi_3 calculates the following quantities:
 Quantity   
 Type   
 Description  
phi_3
scalar
the TORSION involving these atoms:  TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=31,33,35,44
psi_3The TORSION action with label psi_3 calculates the following quantities:
 Quantity   
 Type   
 Description  
psi_3
scalar
the TORSION involving these atoms:  TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=33,35,44,46
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=phi_3,psi_3 STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=COLVAR_3

phi_4The TORSION action with label phi_4 calculates the following quantities:
 Quantity   
 Type   
 Description  
phi_4
scalar
the TORSION involving these atoms:  TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=44,46,48,57
psi_4The TORSION action with label psi_4 calculates the following quantities:
 Quantity   
 Type   
 Description  
psi_4
scalar
the TORSION involving these atoms:  TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=46,48,57,59
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=phi_4,psi_4 STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=COLVAR_4

phi_5The TORSION action with label phi_5 calculates the following quantities:
 Quantity   
 Type   
 Description  
phi_5
scalar
the TORSION involving these atoms:  TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=57,59,61,70
psi_5The TORSION action with label psi_5 calculates the following quantities:
 Quantity   
 Type   
 Description  
psi_5
scalar
the TORSION involving these atoms:  TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=59,61,70,72
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=phi_5,psi_5 STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=COLVAR_5

phi_6The TORSION action with label phi_6 calculates the following quantities:
 Quantity   
 Type   
 Description  
phi_6
scalar
the TORSION involving these atoms:  TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=70,72,74,83
psi_6The TORSION action with label psi_6 calculates the following quantities:
 Quantity   
 Type   
 Description  
psi_6
scalar
the TORSION involving these atoms:  TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=72,74,83,85
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=phi_6,psi_6 STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=COLVAR_6

phi_7The TORSION action with label phi_7 calculates the following quantities:
 Quantity   
 Type   
 Description  
phi_7
scalar
the TORSION involving these atoms:  TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=83,85,87,96
psi_7The TORSION action with label psi_7 calculates the following quantities:
 Quantity   
 Type   
 Description  
psi_7
scalar
the TORSION involving these atoms:  TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=85,87,96,98
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=phi_7,psi_7 STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=COLVAR_7

phi_8The TORSION action with label phi_8 calculates the following quantities:
 Quantity   
 Type   
 Description  
phi_8
scalar
the TORSION involving these atoms:  TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=96,98,100,109
psi_8The TORSION action with label psi_8 calculates the following quantities:
 Quantity   
 Type   
 Description  
psi_8
scalar
the TORSION involving these atoms:  TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=98,100,109,111
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=phi_8,psi_8 STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=COLVAR_8

phi_9The TORSION action with label phi_9 calculates the following quantities:
 Quantity   
 Type   
 Description  
phi_9
scalar
the TORSION involving these atoms:  TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=109,111,113,122
psi_9The TORSION action with label psi_9 calculates the following quantities:
 Quantity   
 Type   
 Description  
psi_9
scalar
the TORSION involving these atoms:  TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=111,113,122,124
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=phi_9,psi_9 STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=COLVAR_9