9 Commits

Author	SHA1	Message	Date
Peter Eastman	e62bdf6adb	API improvements (#4437) ... * Can use getPlatform() instead of getPlatformByName() * More concise arguments for getState()	2024-02-13 15:29:55 -08:00
John Chodera	28394f50d5	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>	2022-11-07 18:51:21 -08:00
Peter Eastman	b7c9526aa7	Check for keyword args to createSystem() that are never used (#3242) ... * Check for keyword args to createSystem() that are never used * Fixed incorrect arguments in test cases	2021-09-09 13:48:20 -07:00
Peter Eastman	e53bdc5eab	Top level Python module is now "openmm" (#3000) ... * 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	2021-02-01 09:40:37 -08:00
peastman	2abfbb43e7	Created MTSLangevinIntegrator	2020-05-22 13:55:40 -07:00
Andy Simmonett	9f46a7fc8e	Add python interface tests	2019-11-01 12:18:31 -04:00
Kyle Beauchamp	5ce0bd2ffd	Fix substeps division in MTSIntegrator	2017-01-31 20:54:16 -08:00
John Chodera (MSKCC)	763cbaa14c	Remove noop	2016-10-15 12:09:06 -04:00
John Chodera (MSKCC)	d8f96b30c9	Add tests of MTS integrator.	2016-10-15 11:27:30 -04:00