PLUMED-NEST-TEST-SITE

Project ID: plumID:19.024
Source: INPUTS/plumed-pt-metad-wte.dat
Originally used with PLUMED version: 2.5
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

# Groups definition
h:    GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=77,94,118,137,159,178,210,228
The GROUP action with label h calculates somethingo:    GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=92,116,135,157,169,183,219,250
The GROUP action with label o calculates somethingcore: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=48,108,188,269

# CVs definition
The GROUP action with label core calculates somethings_a:  COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=h GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=o PAIR Pair only 1st element of the 1st group with 1st element in the second, etc  NN The n parameter of the switching function =8 MM The m parameter of the switching function; 0 implies 2*NN=12 R_0The r_0 parameter of the switching function=0.25
The COORDINATION action with label s_a calculates the following quantities:
 Quantity   
 Description  
s_a.value
the value of the coordinations_hc: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=core GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=core NN The n parameter of the switching function =8 MM The m parameter of the switching function; 0 implies 2*NN=12 R_0The r_0 parameter of the switching function=0.50
The COORDINATION action with label s_hc calculates the following quantities:
 Quantity   
 Description  
s_hc.value
the value of the coordinationene:  ENERGYCalculate the total potential energy of the simulation box. More details

# MetaD parameters
The ENERGY action with label ene calculates somethingMETADUsed to performed metadynamics on one or more collective variables. More details ...
  ARGthe labels of the scalars on which the bias will act=s_a,s_hc SIGMAthe widths of the Gaussian hills=0.4,0.4 HEIGHTthe heights of the Gaussian hills=2.5 PACEthe frequency for hill addition=250
  TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=300 BIASFACTORuse well tempered metadynamics and use this bias factor=8 FILE a file in which the list of added hills is stored=HILLS
... METAD

# WTE bias
The METAD action with label  calculates the following quantities:
 Quantity   
 Description  
.bias
the instantaneous value of the bias potentialEXTERNALCalculate a restraint that is defined on a grid that is read during start up More details ARGthe labels of the scalars on which the bias will act=ene FILEthe name of the file containing the external potential=BIAS