PLUMED-NEST-TEST-SITE

Project ID: plumID:19.062
Source: PTMetaD/plumed.dat
Originally used with PLUMED version: 2.3
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

#RESTART
enThe ENERGY action with label en calculates the following quantities:
 Quantity   
 Type   
 Description  
en
scalar
the internal energy: ENERGYCalculate the total potential energy of the simulation box. More details
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=1-558

The WHOLEMOLECULES action with label  calculates somethingGYRATIONCalculate the radius of gyration, or other properties related to it. More details TYPE The type of calculation relative to the Gyration Tensor you want to perform=RADIUS ATOMSthe group of atoms that you are calculating the Gyration Tensor for=5,20,42,57,79,94,116,131,153,168,190,205,227,242,264,279,301,316,338,353,375,390,412,427,449,464,486,501,523,538 LABELa label for the action so that its output can be referenced in the input to other actions=rgThe GYRATION action with label rg calculates the following quantities:
 Quantity   
 Type   
 Description  
rg
scalar
the radius of gyration


METADUsed to performed metadynamics on one or more collective variables. More details ...
ARGthe labels of the scalars on which the bias will act=en
PACEthe frequency for hill addition=250000 BIASFACTORuse well tempered metadynamics and use this bias factor=30.0 HEIGHTthe heights of the Gaussian hills=4.18
SIGMAthe widths of the Gaussian hills=250
GRID_MINthe lower bounds for the grid=-300000.000000
GRID_MAXthe upper bounds for the grid=-200000.000000
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=enbiasThe METAD action with label enbias calculates the following quantities:
 Quantity   
 Type   
 Description  
enbias.bias
scalar
the instantaneous value of the bias potential
... METAD

METADUsed to performed metadynamics on one or more collective variables. More details ...
ARGthe labels of the scalars on which the bias will act=rg
PACEthe frequency for hill addition=250 BIASFACTORuse well tempered metadynamics and use this bias factor=15.0 HEIGHTthe heights of the Gaussian hills=2.0 TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=300
SIGMAthe widths of the Gaussian hills=0.005
GRID_MINthe lower bounds for the grid=0.00
GRID_MAXthe upper bounds for the grid=5.0
#REWEIGHTING_NGRID=5001 
#REWEIGHTING_NHILLS=10
FILE a file in which the list of added hills is stored=HILLS_MTD
LABELa label for the action so that its output can be referenced in the input to other actions=cvbiasThe METAD action with label cvbias calculates the following quantities:
 Quantity   
 Type   
 Description  
cvbias.bias
scalar
the instantaneous value of the bias potential
... METAD

#make STRIDE = to your exchange attempt frequency!!!
PRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=COLVAR ARGthe labels of the values that you would like to print to the file=* STRIDE the frequency with which the quantities of interest should be output=250