Loading OPTIM's min.data.info files into PATHSAMPLE

Input files:

coord.1 to coord.N - N minima generated by GMIN
+
coords.inpcrd, coords.prmtop, perm.allow, min.in
+
odata, the optim input file

Listing of odata used with Amber OPTIM (exec A9OPTIM)

DEBUG
UPDATES 6000
DUMPDATA
ENDHESS
MAXERISE 1.0D-4 1.0D0
BFGSMIN 1.0D-6
BFGSSTEPS 1000
MAXBFGS 0.2
NAB start
POINTS

Run OPTIM on each GMIN minima and concatenate the resulting min.data.info files. Following script does this

# replace N with number of minima 
for i in $(seq 1 N)
do
echo $i
cp coords.$i start
/home/wales/bin/A9OPTIM
mv min.data.info min.data.info.$i
done
# concatenate all min.data.info files 
cat min.data.info.* > min.data.info.initial