#!/bin/sh

if [ -n "$DO_PARALLEL" ]; then
    cmd=$AMBERHOME/bin/rism3d.snglpnt.MPI
else
    cmd=$AMBERHOME/bin/rism3d.snglpnt
fi
echo $DO_PARALLEL $cmd

$DO_PARALLEL $cmd \
	--pdb fxa-strip.pdb --prmtop fxa-strip.parm7 \
	--traj fxa-strip.nc --xvv cTIP3P_pse3.xvv \
	--entropicDecomp --molReconstruct \
	--guv g \
	--exchem exchem --entropy entropy --solvene solvene --potUV potUV \
	--exchemUC exchemUC \
	--solvcut 999999. --buffer 24. --tolerance 1e-2,1e-6 \
	--closure kh,pse2,pse3 --uccoeff 0.0327564,-3.26166,-0.000507492,0.0100166 \
	--mdiis_restart 100.0 --mdiis_nvec 10\
	--centering 3 \
	--verbose 2 > rism.out
