#load force field

include "loadff.inc"

#load MSF built previously

loadmsf file="solvbox.msf"

#load MD core

loadsetup file="step4_equil.mds"

#tell times information in the file

trjin file="step4_equil.trj"

ts=$timeend-100

#calculate Radial Distribution for O-O

trjcalc rdf cutoff=15.0 binSize=0.05 \

        reference="name O*"  target="name O*" startpos=1.2 \

        trjfile="step4_equil.trj" \

        timestart=$ts \

        output="rdf_O_O.txt"

#calculate Radial Distribution for O-H

trjcalc rdf cutoff=15.0 binSize=0.05 startpos=1.2 \

        reference="name O*"  target="name H*" \

        trjfile="step4_equil.trj" \

        timestart=$ts \

        output="rdf_O_H.txt"

#calculate Radial Distribution for H-H

trjcalc rdf cutoff=15.0 binSize=0.05 startpos=1.2 \

        reference="name H*"  target="name H*" \

        trjfile="step4_equil.trj" \

        timestart=$ts \

        output="rdf_H_H.txt"