#!/bin/bash

# Check the existence of a test version of the mdgx program
MDGX="/home/cerutti/AmberPOpt/bin/mdgx.MPI"

# Write a simple input file
cat > mdgx.in << EOF
&files
  -p       prmtop
  -c       inpcrd
  -r       1aho
  -o       1aho
  -x       1aho
  -f       1aho
  -osf     .out
  -rsf     .rst
  -xsf     .trj
  -fsf     .frc
&end

&cntrl
  DoSETTLE = 1,
  DoRATTLE = 0,   Vdw14Fac = 2.0,   Elec14Fac = 1.2,
  ElecCut = 10.000,  vdw_cutoff = 10.000,
  dt = 2.0e-3,   nstlim = 500000,  nfistep = 0,
  ntpr = 50,     ntwr = 500000,    ntwf = 0,  ntwx = 0,
  ntt = 0, Temperature = 300.0,
  SplnSpc = 0.015625,
&end
EOF

# Run the mdgx program
mpirun -np 8 ${MDGX} -O -i mdgx.in