Loading OPTIM's min.data.info files into PATHSAMPLE: Difference between revisions
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import>Ss2029 No edit summary |
import>Ss2029 No edit summary |
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<pre> |
<pre> |
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coord.1 to coord.N - N minima generated by GMIN |
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+ |
+ |
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coords.inpcrd, coords.prmtop, perm.allow, min.in |
coords.inpcrd, coords.prmtop, perm.allow, min.in |
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NAB start |
NAB start |
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POINTS |
POINTS |
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</pre> |
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Run OPTIM on each GMIN minima and concatenate the resulting min.data.info files. Following script does this |
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<pre> |
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# replace N with number of minima |
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for i in $(seq 1 N) |
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do |
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echo $i |
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cp coords.$i start |
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/home/wales/bin/A9OPTIM |
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mv min.data.info min.data.info.$i |
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done |
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# concatenate all min.data.info files |
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cat min.data.info.* > min.data.info.initial |
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</pre> |
</pre> |
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Revision as of 14:22, 25 May 2011
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