PLUMED-NEST-TEST-SITE

Project ID: plumID:19.055
Source: AceProNH2/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=angle1The TORSION action with label angle1 calculates the following quantities:
 Quantity   
 Type   
 Description  
angle1
scalar
the TORSION involving these atoms ATOMSthe four atoms involved in the torsional angle=1,5,7,17
MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details LABELa label for the action so that its output can be referenced in the input to other actions=sc1The MATHEVAL action with label sc1 calculates the following quantities:
 Quantity   
 Type   
 Description  
sc1
scalar
an arbitrary function ARGthe values input to this function=angle1 VARthe names to give each of the arguments in the function=a1 FUNCthe function you wish to evaluate=cos(a1/2.0) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
COMBINECalculate a polynomial combination of a set of other variables. More details  LABELa label for the action so that its output can be referenced in the input to other actions=scThe COMBINE action with label sc calculates the following quantities:
 Quantity   
 Type   
 Description  
sc
scalar
a linear compbination  ARGthe values input to this function=sc1    POWERS the powers to which you are raising each of the arguments in your function=2                PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
METADUsed to performed metadynamics on one or more collective variables. More details ARGthe labels of the scalars on which the bias will act=sc SIGMAthe widths of the Gaussian hills=0.1 HEIGHTthe heights of the Gaussian hills=6 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=sc,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