- 24 Jun, 2013 5 commits
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peastman authored
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https://github.com/peastman/openmmPeter authored
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peastman authored
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https://github.com/peastman/openmmPeter authored
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peastman authored
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- 21 Jun, 2013 2 commits
- 20 Jun, 2013 1 commit
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peastman authored
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- 19 Jun, 2013 1 commit
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peastman authored
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- 18 Jun, 2013 1 commit
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peastman authored
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- 17 Jun, 2013 1 commit
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peastman authored
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- 14 Jun, 2013 1 commit
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peastman authored
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- 13 Jun, 2013 4 commits
- 12 Jun, 2013 3 commits
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peastman authored
Avoid writing malformed PDBs when the positions are too large.
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Robert McGibbon authored
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Robert McGibbon authored
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- 11 Jun, 2013 1 commit
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Robert McGibbon authored
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- 04 Jun, 2013 4 commits
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https://github.com/peastman/openmmPeter authored
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peastman authored
Converted the array containing atom block indices for the neighbor list from ushort2 to int. This removes the hard limit of 2 million atoms.
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Yutong Zhao authored
Bug fix to Modeller
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peastman authored
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- 03 Jun, 2013 3 commits
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Yutong Zhao authored
Improved error checking
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peastman authored
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Yutong Zhao authored
Implemented RPMD ring polymer contraction
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- 01 Jun, 2013 1 commit
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peastman authored
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- 31 May, 2013 2 commits
- 30 May, 2013 2 commits
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peastman authored
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- 29 May, 2013 3 commits
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peastman authored
Add support for long long shuffle
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Yutong Zhao authored
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Yutong Zhao authored
Improved infrastructure for integrators
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- 28 May, 2013 1 commit
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peastman authored
Integrators control when atom reordering gets done, instead of having it happen automatically when forces are evaluated. This simplifies some code, and also improves unintuitive behavior with CustomIntegrator.
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- 24 May, 2013 4 commits
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Yutong Zhao authored
Bug fixes to use of shuffle
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peastman authored
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peastman authored
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Yutong Zhao authored
Completed implementation of DrudeSCFIntegrator. Also cleaned up other details of Drude plugin.
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