- 14 Oct, 2025 1 commit
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João Morado authored
* Correct AmoebaAngleTorsion in test_Amoeba18Nucleic of TestForceField * Update processTinkerForceField to handle latest .prm Tinker files * Update amoeba2018 XML files * Update amoeba2013 XML files * Update amoeba2009 XML files * Adapt addTorTor to new format in the .prm files * Fix TorsionTorsion * Also update the total energy in test_Amoeba18Nucleic * Update amoebabio18.prm * Fix nucleic acid test energies * Correct AmoebaAngleTorsionForce params * Add new addTorTor to TinkerFiles * Revert unit fix * Change to .pdb file which Tinker likes * Update test_Amoeba18BPTI * Remove trailing zeros from XML files * Leave trailing zeros only on 2018 ff * New element names in 2018 * More digits for surfaceAreaFactor * More digits for surfaceAreaFactor * More digits * Remove debugging print * Add support to 2009 and 2013 AMOEBA ffs to processTinkerForceField.py * Add FF specific residues XML files * Delete old residuesFinal.xml * Update AMOEBA XML ffs * Update FFs * Fix some formatting issues * Fix "." in scientific notation * Remove old assertions
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- 05 Nov, 2021 1 commit
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Peter Eastman authored
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- 03 Nov, 2021 1 commit
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Peter Eastman authored
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- 26 Oct, 2021 1 commit
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Peter Eastman authored
* Adding support for new AMOEBA features * Support modern method of specifying in-plane angles * Implemented stretch-torsions * Implemented angle-torsions * More AMOEBA fixes * Bug fix * Converted AMOEBA 2018 force field * Added documentation for AMOEBA 2018 * Added a missing file for tests
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- 29 Mar, 2020 1 commit
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Rasmus Wriedt Larsen authored
* Use list-comprehension in Python code A minor change, but slighly easier to understand the initialization of `parent_exclude_list` in my opinion. * Implement __ne__ in Python classes that has __eq__ In Python 3, `__ne__` is automatically implemented as `not __eq__`. However, in Python 2 it seems to be implemented as `not is` (so based on object identity). Based on setup.py [0] which says that "OpenMM requires Python 2.7 or better", it should be useful to have better support for Python 2 :) This was already done in 4 of the 12 classes that implements `__eq__` ``` >>> class WildCard(object): ... def __eq__(self, other): return True >>> w = WildCard() >>> w == 42 True >>> w != 42 True >>> w != w False ``` [0]: https://github.com/openmm/openmm/blob/5cef29ce8d4e17b6d0f9fd8a3c6cc1669ca0ba2b/wrappers/python/setup.py#L237 * Use umambiguous floor division for index calculations in Python This makes the code work as intended if run...
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- 08 Aug, 2019 1 commit
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Andreas Krämer authored
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- 19 Nov, 2015 1 commit
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peastman authored
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- 29 Sep, 2015 1 commit
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Jason Swails authored
work for the input variable type.
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- 11 Sep, 2015 1 commit
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Rafal P. Wiewiora authored
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- 18 Aug, 2015 1 commit
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peastman authored
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- 20 Feb, 2015 1 commit
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peastman authored
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- 02 Sep, 2014 1 commit
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peastman authored
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