PLUMED-NEST

Project ID: plumID:19.006
Source: plumed.dat
Originally used with PLUMED version: 2.5.0
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

TORSIONCalculate one or multiple torsional angles. More details LABELa label for the action so that its output can be referenced in the input to other actions=phiThe TORSION action with label phi calculates the following quantities:
 Quantity   
 Type   
 Description  
phi
scalar
the TORSION involving these atoms ATOMSthe four atoms involved in the torsional angle=5,7,9,15
TORSIONCalculate one or multiple torsional angles. More details LABELa label for the action so that its output can be referenced in the input to other actions=psiThe TORSION action with label psi calculates the following quantities:
 Quantity   
 Type   
 Description  
psi
scalar
the TORSION involving these atoms ATOMSthe four atoms involved in the torsional angle=7,9,15,17
METADUsed to performed metadynamics on one or more collective variables. More details ARGthe labels of the scalars on which the bias will act=phi,psi SIGMAthe widths of the Gaussian hills=0.3,0.3 HEIGHTthe heights of the Gaussian hills=4 PACEthe frequency for hill addition=1 WALKERS_MPI Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR FLYING_GAUSSIAN Switch on flying Gaussian method, must be used with WALKERS_MPI FILE a file in which the list of added hills is stored=HILLS LABELa label for the action so that its output can be referenced in the input to other actions=restraintThe METAD action with label restraint calculates the following quantities:
 Quantity   
 Type   
 Description  
restraint.bias
scalar
the instantaneous value of the bias potential
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=phi,psi,restraint.bias STRIDE the frequency with which the quantities of interest should be output=100 FILEthe name of the file on which to output these quantities=COLVAR