Project ID: plumID:19.009
Source: GAGA/ccGAGAgg.plumed.dat
Originally used with PLUMED version: 2.4
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

RESTART
MOLINFO STRUCTURE=GAGA_8_H.pdb
WHOLEMOLECULES ENTITY0=1-263

e0: ERMSD ATOMS=@lcs-1,@lcs-2,@lcs-3,@lcs-4,@lcs-5,@lcs-6,@lcs-7,@lcs-8 REFERENCE=GAGA_8_H.pdb
e3: ERMSD ATOMS=@lcs-1,@lcs-2,@lcs-3,@lcs-4,@lcs-5,@lcs-6,@lcs-7,@lcs-8 REFERENCE=GAGA_8_L.pdb

ee3: ERMSD ATOMS=@lcs-1,@lcs-2,@lcs-3,@lcs-4,@lcs-5,@lcs-6,@lcs-7,@lcs-8 REFERENCE=GAGA_8_L.pdb CUTOFF=3.2

r0: RMSD REFERENCE=GAGA_8_H.pdb TYPE=OPTIMAL
r3: RMSD REFERENCE=GAGA_8_L.pdb TYPE=OPTIMAL


metad: METAD ARG=ee3 PACE=500000001 HEIGHT=0.0 SIGMA=0.1 FILE=HILLS_avg_5 TEMP=300.882 BIASFACTOR=15 GRID_MIN=0.0 GRID_MAX=5.0 GRID_BIN=250

PRINT ARG=e3,ee3,e0,r3,r0,metad.bias FILE=colvar_5 STRIDE=1

ENDPLUMED

# histograms below are computed using PLUMED 2.3 syntax

HISTOGRAM ...
REWEIGHT_BIAS
ARG=e3
TEMP=300.882
USE_ALL_DATA
UNNORMALIZED
GRID_MIN=0
GRID_MAX=3
GRID_BIN=250
RESTART=NO
BANDWIDTH=0.0075
GRID_WFILE=fes_ermsd_5_0
UPDATE_FROM=200000
UPDATE_UNTIL=400000
... HISTOGRAM

HISTOGRAM ...
REWEIGHT_BIAS
ARG=e3
TEMP=300.882
USE_ALL_DATA
UNNORMALIZED
GRID_MIN=0
GRID_MAX=3
GRID_BIN=250
RESTART=NO
BANDWIDTH=0.0075
GRID_WFILE=fes_ermsd_5_1
UPDATE_FROM=400000
UPDATE_UNTIL=600000
... HISTOGRAM


HISTOGRAM ...
REWEIGHT_BIAS
ARG=e3
TEMP=300.882
USE_ALL_DATA
UNNORMALIZED
GRID_MIN=0
GRID_MAX=3
GRID_BIN=250
RESTART=NO
BANDWIDTH=0.0075
GRID_WFILE=fes_ermsd_5_2
UPDATE_FROM=600000
UPDATE_UNTIL=800000
... HISTOGRAM


HISTOGRAM ...
REWEIGHT_BIAS
ARG=e3
TEMP=300.882
USE_ALL_DATA
UNNORMALIZED
GRID_MIN=0
GRID_MAX=3
GRID_BIN=250
RESTART=NO
BANDWIDTH=0.0075
GRID_WFILE=fes_ermsd_5_3
UPDATE_FROM=800000
UPDATE_UNTIL=1000000
... HISTOGRAM

################################

HISTOGRAM ...
REWEIGHT_BIAS
ARG=r3
TEMP=300.882
USE_ALL_DATA
UNNORMALIZED
GRID_MIN=0
GRID_MAX=1
GRID_BIN=250
RESTART=NO
BANDWIDTH=0.0025
GRID_WFILE=fes_rmsd_5_0
UPDATE_FROM=0
UPDATE_UNTIL=250000
... HISTOGRAM

HISTOGRAM ...
REWEIGHT_BIAS
ARG=r3
TEMP=300.882
USE_ALL_DATA
UNNORMALIZED
GRID_MIN=0
GRID_MAX=1
GRID_BIN=250
RESTART=NO
BANDWIDTH=0.0025
GRID_WFILE=fes_rmsd_5_1
UPDATE_FROM=250000
UPDATE_UNTIL=500000
... HISTOGRAM


HISTOGRAM ...
REWEIGHT_BIAS
ARG=r3
TEMP=300.882
USE_ALL_DATA
UNNORMALIZED
GRID_MIN=0
GRID_MAX=1
GRID_BIN=250
RESTART=NO
BANDWIDTH=0.0025
GRID_WFILE=fes_rmsd_5_2
UPDATE_FROM=500000
UPDATE_UNTIL=750000
... HISTOGRAM


HISTOGRAM ...
REWEIGHT_BIAS
ARG=r3
TEMP=300.882
USE_ALL_DATA
UNNORMALIZED
GRID_MIN=0
GRID_MAX=1
GRID_BIN=250
RESTART=NO
BANDWIDTH=0.0025
GRID_WFILE=fes_rmsd_5_3
UPDATE_FROM=750000
UPDATE_UNTIL=1000000
... HISTOGRAM