"plugins/vscode:/vscode.git/clone" did not exist on "9a55eeec46ae93245282c4b5c9bdbc23937fc6a9"
- 08 Nov, 2022 1 commit
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John Chodera authored
Fix #3790: Collision rate for MTS BAOAB Langevin integrator now correctly accounts for number of substeps (#3791) * Fix #3790: Collision rate for MTS BAOAB Langevin integrator now correctly accounts for number of substeps. Fix suggested by Charlie Matthews (@c-matthews) * Fix computation of total number of substeps * Add test for MTS friction * Fix typo * Fix yet another typo * Fix typo and check against analytical result * Fix typo * Fix typos * Fix more typos * Integrate MTSLangevinIntegrator for longer to allow thermalization * Revert number of integrator steps * Update TestIntegrators.py Fixed a failing test case Co-authored-by:Peter Eastman <peter.eastman@gmail.com>
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- 09 Sep, 2021 1 commit
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Peter Eastman authored
* Check for keyword args to createSystem() that are never used * Fixed incorrect arguments in test cases
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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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- 22 May, 2020 1 commit
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peastman authored
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- 01 Nov, 2019 1 commit
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Andy Simmonett authored
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- 01 Feb, 2017 1 commit
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Kyle Beauchamp authored
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- 15 Oct, 2016 2 commits
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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