Project ID: plumID:19.019
Source: FA-MetaD-Ala3-plumed/plumed_FaMetaD.dat
Originally used with PLUMED version: 2.5
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr


MOLINFO MOLTYPE=protein STRUCTURE=GMXfiles/ala3.pdb

FLUSH STRIDE=1

ALPHABETA ATOMS1=@phi-2 REFERENCE=1.25 LABEL=c1
ALPHABETA ATOMS1=@phi-3 REFERENCE=1.25 LABEL=c3
ALPHABETA ATOMS1=@phi-4 REFERENCE=1.25 LABEL=c5
ALPHABETA ATOMS1=@psi-2 REFERENCE=1.25 LABEL=c2
ALPHABETA ATOMS1=@psi-3 REFERENCE=1.25 LABEL=c4
ALPHABETA ATOMS1=@psi-4 REFERENCE=1.25 LABEL=c6

COMBINE LABEL=sum_abs ARG=c1,c2,c3,c4,c5,c6 POWERS=1,1,1,1,1,1 COEFFICIENTS=0.6228,0.1201,0.5643,0.1102,0.5153,0.0403 PERIODIC=NO

METAD ...

 ARG=sum_abs
 HEIGHT=0.4
 BIASFACTOR=4
 TEMP=300.0
 SIGMA=0.04
 GRID_MIN=-0.02 GRID_MAX=2.0 GRID_BIN=200
 LABEL=WTMetaD

 FREQUENCY_ADAPTIVE
 PACE=1000 # 2ps
 FA_MAX_PACE=100000 # 200ps
 FA_UPDATE_FREQUENCY=500
 FA_MIN_ACCELERATION=1e1 # enable the update of frq only after reaching a minimum alpha
 ACCELERATION

... METAD

COMMITTOR ...
  ARG=sum_abs
  STRIDE=5000
  BASIN_LL1=1.85
  BASIN_UL1=2.0
... COMMITTOR

PRINT STRIDE=500 ARG=sum_abs,WTMetaD.* FILE=COLVAR FMT=%12.5f