Project ID: plumID:21.032
Source: plumed_water.dat
Originally used with PLUMED version: 2.6
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr



WHOLEMOLECULES ENTITY0=1-781 STRIDE=1

metad:       READ FILE=COLVAR_REWEIGHT_sol IGNORE_TIME VALUES=metad.bias
weights1: REWEIGHT_BIAS TEMP=300 ARG=metad.bias

WAT: GROUP ATOMS=782-23020:3

WAT64:  COORDINATION SWITCH={RATIONAL R_0=0.29 D_MAX=0.5 NN=12 MM=24} GROUPA=WAT GROUPB=776 




Cys: GROUP ATOMS=67,88,243,292,152,324,173,211,359,465,455,628,434,512,554,761,599,424,751,730


coord64: COORDINATION  GROUPA=Cys GROUPB=776 SWITCH={RATIONAL R_0=0.315 D_MAX=0.5 NN=12 MM=24}


HISTOGRAM ...
   ARG=coord64,WAT64
   GRID_MIN=0,0
   GRID_MAX=6,8
   GRID_BIN=300,300
   BANDWIDTH=0.05,0.05
   LABEL=h64
LOGWEIGHTS=weights1
... HISTOGRAM


DUMPGRID GRID=h64 FILE=histo_wall FMT=%24.16e

fes64: CONVERT_TO_FES GRID=h64 TEMP=300
DUMPGRID GRID=fes64 FILE=fes64opt.dat FMT=%8.4f

PRINT STRIDE=1 ARG=* FILE=COLVAR_coor_optim