Project ID: plumID:20.018
Source: dimer/plumed.inp
Originally used with PLUMED version: 2.6-mod
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

UNITS NATURAL

LOAD FILE=../src/bias/ReweightGeomFES.cpp

DISTANCE ATOMS=1,2 LABEL=dist
COORDINATION GROUPA=1 GROUPB=2 R_0=1.0 D_0=0.75 NN=1 LABEL=coord

UPPER_WALLS ARG=dist AT=7.0 KAPPA=1.0 LABEL=walls

METAD ...
  ARG=coord
  SIGMA=0.01
  HEIGHT=0.25
  PACE=2500
  BIASFACTOR=10
  TEMP=1.5
  GRID_MIN=0.0
  GRID_MAX=1.0
  GRID_BIN=500
  CALC_RCT
  RCT_USTRIDE=1
  LABEL=b1
... METAD

REWEIGHT_METAD TEMP=1.5 LABEL=bias
REWEIGHT_GEOMFES TEMP=1.5 ARG=coord LABEL=geom

HISTOGRAM ...
  ARG=dist
  GRID_MIN=0.0
  GRID_MAX=10.0
  GRID_BIN=1000
  BANDWIDTH=0.05
  LOGWEIGHTS=bias
  LABEL=hdist
... HISTOGRAM

HISTOGRAM ...
  ARG=coord
  GRID_MIN=0.0
  GRID_MAX=1.0
  GRID_BIN=200
  BANDWIDTH=0.02
  LOGWEIGHTS=bias
  LABEL=hcoord
... HISTOGRAM

HISTOGRAM ...
  ARG=coord
  GRID_MIN=0.0
  GRID_MAX=1.0
  GRID_BIN=200
  BANDWIDTH=0.02
  LOGWEIGHTS=bias,geom
  LABEL=hcoordg
... HISTOGRAM

CONVERT_TO_FES GRID=hdist TEMP=1.5 LABEL=fdist
CONVERT_TO_FES GRID=hcoord TEMP=1.5 LABEL=fcoord
CONVERT_TO_FES GRID=hcoordg TEMP=1.5 LABEL=fcoordg

DUMPGRID GRID=fdist FILE=fesdist STRIDE=500000
DUMPGRID GRID=fcoord FILE=fescoord STRIDE=500000
DUMPGRID GRID=fcoordg FILE=fescoordg STRIDE=500000

FLUSH STRIDE=10000
PRINT ARG=dist,coord,b1.bias,b1.rct STRIDE=1000 FILE=colvar