Project ID: plumID:21.035
Source: CmuMD-NaCl/rough-plumed.dat
Originally used with PLUMED version: 2.5.1
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

LOAD FILE=Cmumd.cpp

# Define the groups
naslab: GROUP ATOMS=1-1921
clslab: GROUP ATOMS=1922-3842
ncslab: GROUP ATOMS=1-3842
watoxy: GROUP ATOMS=3843-45297:3
nasoln: GROUP ATOMS=1-1921,45300-46971
clsoln: GROUP ATOMS=1922-3842,46972-48643
ncsoln: GROUP ATOMS=1-3842,45300-48643


# Middle of the slab
#p0: FIXEDATOM AT=2.88992,2.88992,8.51019
p0: FIXEDATOM AT=2.88992,2.88992,8.65

# Restrain the slab
p1: FIXEDATOM AT=1.965,2.154,8.214   # 535
p2: FIXEDATOM AT=3.692,2.153,8.212   # 547
p3: FIXEDATOM AT=1.969,3.892,8.211   # 655
p4: FIXEDATOM AT=3.687,3.880,8.227   # 667
p5: FIXEDATOM AT=1.959,2.147,8.794   # 935
p6: FIXEDATOM AT=3.699,2.147,8.811   # 947
p7: FIXEDATOM AT=1.963,3.889,8.796   #1055
p8: FIXEDATOM AT=3.710,3.904,8.806   #1067

d1: DISTANCE ATOMS=p1,535
d2: DISTANCE ATOMS=p2,547 
d3: DISTANCE ATOMS=p3,655 
d4: DISTANCE ATOMS=p4,667
d5: DISTANCE ATOMS=p5,935 
d6: DISTANCE ATOMS=p6,947 
d7: DISTANCE ATOMS=p7,1055 
d8: DISTANCE ATOMS=p8,1067

slabrest: RESTRAINT ARG=d1,d2,d3,d4,d5,d6,d7,d8 AT=0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0 KAPPA=600.0,600.0,600.0,600.0,600.0,600.0,600.0,600.0

#PRINT ARG=d1,d2,d3,d4,d5,d6,d7,d8 STRIDE=1000 FILE=slab-distances.dat


# Fill the reservoir with ions
#dsres: DISTANCES GROUPA=p0 GROUPB=ncsoln MIN={BETA=50.} 
#rsres: RESTRAINT ARG=dsres.min AT=11.0 KAPPA=90000.0 

#PRINT ARG=slabrest.bias,dsres.min,rsres.bias,rsres.force2 STRIDE=100 FILE=slab-res.dat

# CmuMD
nsod: CMUMD GROUP=nasoln NSV=1 FIXED=0.51 DCR=0.217 CRSIZE=0.129 WF=0.0001 NINT=0.1 NZ=341
nchl: CMUMD GROUP=clsoln NSV=1 FIXED=0.51 DCR=0.217 CRSIZE=0.129 WF=0.0001 NINT=0.1 NZ=341
nwat: CMUMD GROUP=watoxy NSV=1 FIXED=0.51 DCR=0.217 CRSIZE=0.129 WF=0.0001 NINT=0.1 NZ=341

RESTRAINT ARG=nsod AT=1.8066 KAPPA=20000.0 LABEL=resna
RESTRAINT ARG=nchl AT=1.8066 KAPPA=20000.0 LABEL=rescl

PRINT ...
ARG=nsod,nchl,nwat,resna.bias,rescl.bias
 STRIDE=50
 FILE=COLVAR
... PRINT