#!/bin/csh -f
#TEST-PROGRAM sander
#TEST-DESCRIP TO_BE_DEtermined
#TEST-PURPOSE regression, basic
#TEST-STATE   undocumented

set sander = "../../../bin/sander"
if( $?TESTsander ) then
   set sander = $TESTsander
endif

if( ! $?DO_PARALLEL ) then
	setenv DO_PARALLEL " "
endif

cat > mdin <<EOF
NMR calculation on the water dimer
 &cntrl
        imin =1, maxcyc =1, drms=0.008,
        ntpr=5, ntb=0, cut=9.0,
        ifqnt=1,
 /
 &qmmm
 qmtheory = 3,
 iqmatoms = 1, 2, 3,
 qmcharge = 0,
 idc=1,
 /

EOF
$DO_PARALLEL $sander -O -i mdin -p water2.top -c water2.crd \
     -o mdout.wnmr || goto error

../../dacdif mdout.wnmr.save mdout.wnmr
../../dacdif divcon.out.save divcon.out
/bin/rm -f mdin restrt mdinfo
exit(0)

error:
echo "  ${0}:  Program error"
exit(1)