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

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Revision as of 14:15, 25 May 2011 by import>Ss2029
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Input files:

WORK/GMIN/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