xZCM1AOPT

#!/bin/csh -f
#
echo  compute charges and optimize with BOSS
#     starting from a z-matrix moleculename -
#     this is used to refine an initial structure
#
# usage - xZCM1A moleculename
#
# test if the enviroment variable BOSSdir has been defined
#
if (!($?BOSSdir)) then
   echo "BOSSdir has not been defined; please see README"
   exit (-1)
endif

if (-e optzmat) rm optzmat
cp $argv[1].z optzmat
#csh $BOSSdir/scripts/AM1SPcmd >& log
#rm optzmat
#cp sum optzmat
csh $BOSSdir/scripts/OPTcmd >& log 
echo OPTIM 1
rm optzmat
cp sum optzmat
csh $BOSSdir/scripts/AM1SPcmd >& log
rm optzmat
cp sum optzmat
csh $BOSSdir/scripts/OPTcmd >& log 
echo OPTIM 2
rm optzmat
cp sum optzmat
csh $BOSSdir/scripts/AM1SPcmd >& log
echo  output is in out, sum and plt.pdb
rm optzmat
cp sum optzmat
csh $BOSSdir/scripts/OPTcmd >& log 
echo OPTIM 3
rm optzmat
#
exit