- 09 Jul, 2024 1 commit
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Peter Eastman authored
* addHydrogens() allows specifying exactly what hydrogens to add * Prevent CI from using numpy 2.0
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- 29 Apr, 2024 1 commit
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Peter Eastman authored
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- 28 Nov, 2023 1 commit
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Nicola De Mitri 2 authored
* Py wrapper: preserve bond data in Modeller operations * regression tests for add(), delete(), deleteWater(), addSolvent() * Tests for addHydrogens and addExtraParticles * Cosmetic * A single regression test spanning a whole workflow * Remove now-redundant tests * Test also deleteWater and addHydrogens. Remove excessive assertions.
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- 06 Sep, 2022 1 commit
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Brian Andrews authored
* add swm4-ndp water to addSolvent * add equilibrated box * typo of water radius * fixed addSolvent description * add swm4 to tests
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- 30 Mar, 2022 1 commit
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Peter Eastman authored
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- 27 Feb, 2022 1 commit
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Peter Eastman authored
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- 29 Oct, 2021 1 commit
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Peter Eastman authored
* Added GLYCAM * Improved tests and documentation * Fixed incorrect external bonds
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- 01 Feb, 2021 1 commit
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Peter Eastman authored
* Top level Python module is now "openmm" * Updated module names in examples * Updated module names in documentation * Updated module in CI scripts * Added deprecation warning
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- 25 Oct, 2019 1 commit
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João Rodrigues authored
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- 23 Oct, 2019 1 commit
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João Rodrigues authored
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- 12 Oct, 2019 2 commits
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joaorodrigues authored
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joaorodrigues authored
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- 29 Nov, 2017 1 commit
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peastman authored
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- 19 Jan, 2016 1 commit
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jchodera authored
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- 14 Jan, 2016 1 commit
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Peter Eastman authored
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- 07 Nov, 2015 1 commit
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Peter Eastman authored
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- 06 Nov, 2015 1 commit
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Peter Eastman authored
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- 03 Nov, 2015 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 04 May, 2015 2 commits
- 03 Mar, 2015 1 commit
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peastman authored
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- 10 Feb, 2015 1 commit
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Peter Eastman authored
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- 12 Mar, 2014 1 commit
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Robert McGibbon authored
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- 01 Aug, 2013 1 commit
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peastman authored
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