- 25 Jan, 2021 1 commit
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Peter Eastman authored
* Made ordering of impropers more deterministic * Fixed typo
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- 15 Jan, 2021 1 commit
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Peter Eastman authored
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- 05 Jan, 2021 1 commit
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peastman authored
* Do not alter mass of hydrogens in rigid water * Do not alter mass of hydrogens in rigid water
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- 04 Jan, 2021 1 commit
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peastman authored
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- 02 Jan, 2021 1 commit
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peastman authored
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- 20 Dec, 2020 1 commit
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qiuzy authored
* nbthole * Update charmmpsffile.py * Update charmmpsffile.py * Update charmmparameterset.py fix multiple dihedral with the same periodicity and add a warning reminder for improper dihedral * add test example for NBTHole add system files of CYT-GUA-CYT DNA segment for testing NBThole * Update TestCharmmFiles.py
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- 24 Nov, 2020 1 commit
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peastman authored
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- 24 Sep, 2020 1 commit
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peastman authored
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- 23 Sep, 2020 1 commit
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peastman authored
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- 16 Sep, 2020 1 commit
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peastman authored
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- 18 Aug, 2020 1 commit
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peastman authored
* Updated to latest values for physical constants * Updated documentation on physical constants * Updated Python unit definitions * Fixed constants in test case * Added a comment
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- 08 Aug, 2020 1 commit
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Dann239 authored
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- 28 Jul, 2020 1 commit
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peastman authored
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- 01 Jul, 2020 1 commit
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Peter Eastman authored
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- 26 Jun, 2020 2 commits
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Charlles Abreu authored
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Charlles Abreu authored
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- 25 Jun, 2020 1 commit
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Charlles Abreu authored
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- 24 Jun, 2020 2 commits
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Charlles Abreu authored
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Charlles Abreu authored
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- 11 Jun, 2020 1 commit
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peastman authored
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- 04 Jun, 2020 2 commits
- 03 Jun, 2020 1 commit
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peastman authored
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- 28 May, 2020 1 commit
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peastman authored
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- 27 May, 2020 2 commits
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Charlles Abreu authored
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Charlles Abreu authored
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- 22 May, 2020 1 commit
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peastman authored
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- 06 May, 2020 1 commit
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peastman authored
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- 18 Apr, 2020 1 commit
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YevChern authored
Make CharmmPsfFile ignore H-H water bond that is required for rigid water with original CHARMM implementation of constrains.
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- 10 Apr, 2020 1 commit
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peastman authored
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- 05 Apr, 2020 2 commits
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Charlles Abreu authored
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Charlles Abreu authored
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- 03 Apr, 2020 1 commit
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Charlles Abreu authored
- temporary class WellTemperedMetadynamics deleted
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- 01 Apr, 2020 1 commit
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peastman authored
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- 31 Mar, 2020 2 commits
- 30 Mar, 2020 3 commits
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peastman authored
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Rasmus Wriedt Larsen authored
Apparently it is the slightly more correct way of doing thigns, as explained in https://stackoverflow.com/a/30676267/538973
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Rasmus Wriedt Larsen authored
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- 29 Mar, 2020 1 commit
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Charlles Abreu authored
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