File:Ethanol.mdp
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Ethanol.mdp (file size: 5 KB, MIME type: text/plain)
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Gromacs .mdp file for ethanol free energy calculations. This will need to be copied to nine new files, one for each value of the lambda coupling variable init_fep_lambda
File history
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| Date/Time | Dimensions | User | Comment | |
|---|---|---|---|---|
| current | 17:29, 26 September 2013 | (5 KB) | Michael Shirts (talk | contribs) | Changed soft core parameters to default to good ones for single precision. |
| 21:50, 23 January 2013 | (5 KB) | Michael Shirts (talk | contribs) | added the calc-lambda-neighbors keyword now required in 4.6 | |
| 16:43, 3 January 2013 | (5 KB) | Michael Shirts (talk | contribs) | Gromacs .mdp file for ethanol free energy calculations. This will need to be copied to nine new files, one for each value of the lambda coupling variable init_fep_lambda |
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