- 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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- 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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- 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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- 18 Aug, 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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