Uploads by Michael Shirts
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This special page shows all uploaded files.
| Date | Name | Thumbnail | Size | Description | Versions |
|---|---|---|---|---|---|
| 00:04, 29 October 2007 | PyMBAR.tgz (file) |  |
66 KB | A Python implementation of the MBAR method described in [1]. REFERENCES [1] Shirts MR and Chodera JD. Optimal analysis of multiple equilibrium simulations. Submitted, 2007 | 1 |
| 12:05, 18 May 2011 | README.pdf (file) |  |
77 KB | READ ME description of the benchmark system example files | 1 |
| 09:36, 28 August 2011 | Energy comparisons.tgz (file) | |
194 KB | cleaned up anthracene test case | 4 |
| 09:39, 28 August 2011 | GROMACS.tgz (file) | |
29.06 MB | cleaned up anthracene test case | 2 |
| 09:40, 28 August 2011 | AMBER.tgz (file) | |
15.54 MB | Cleaned up anthracene test case | 2 |
| 09:48, 28 August 2011 | DESMOND.tgz (file) | |
63.87 MB | cleaned up anthracene test case | 2 |
| 15:09, 3 January 2013 | Ethanol.gro (file) | |
182 KB | A gro file for ethanol in water. | 1 |
| 15:11, 3 January 2013 | Ethanol.top (file) | |
4 KB | Gromacs .top file for Ethanol in TIP3P water parameterized with OPLS-AA | 1 |
| 06:43, 13 July 2013 | Ligandtranslate.png (file) |  |
20 KB | 2 | |
| 11:14, 27 July 2013 | FKBP AMBER GAFF.tgz (file) | |
5.29 MB | Input files for ligands LG2,LG3, LG5, LG8, LG9, L12, L14, L20 bound to FKBP. | 1 |
| 16:29, 26 September 2013 | Ethanol.mdp (file) | |
5 KB | Changed soft core parameters to default to good ones for single precision. | 3 |
| 16:33, 26 September 2013 | Expanded.mdp (file) | |
6 KB | Made the single precision soft core parameters the default. | 7 |
| 10:09, 18 May 2014 | FKBP desmond.tgz (file) | |
11.08 MB | Desmond compatible files for running FKBP. | 1 |
| 09:19, 25 May 2014 | Shirts Workshop dG Methods 2014.pdf (file) | |
14.79 MB | Michael Shirts's talk from Wednesday, May 21st, 2014 at the Workshop for Free Energy Methods in Drug Design | 1 |
| 19:01, 29 May 2014 | Boston FEC 051914 06 RonLevy.pptx (file) | |
4.91 MB | Ron Levy Presentation, 2014 Workshop on Free Energy Methods in Drug Design | 1 |
| 13:16, 20 May 2016 | Sampling Discussion.pdf (file) | |
36 KB | Summary of the sampling discussion on Tuesday afternoon | 1 |
