Difference between revisions of "Loading OPTIM's min.data.info files into PATHSAMPLE"
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import>Ss2029 |
import>Ss2029 |
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| Line 1: | Line 1: | ||
| − | Input: |
+ | Input files: |
<pre> |
<pre> |
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| − | + | WORK/GMIN/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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+ |
+ |
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odata, the optim input file |
odata, the optim input file |
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| + | </pre> |
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| + | |||
| + | Listing of odata used with Amber OPTIM (exec A9OPTIM) |
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| + | <pre> |
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| + | DEBUG |
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| + | UPDATES 6000 |
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| + | DUMPDATA |
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| + | ENDHESS |
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| + | MAXERISE 1.0D-4 1.0D0 |
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| + | BFGSMIN 1.0D-6 |
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| + | BFGSSTEPS 1000 |
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| + | MAXBFGS 0.2 |
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| + | NAB start |
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| + | POINTS |
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</pre> |
</pre> |
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Revision as of 14:15, 25 May 2011
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