1. 14 Oct, 2025 1 commit
    • João Morado's avatar
      Update AMOEBA XML, .prm files, and parsing of Tinker files (#5086) · eaf56f96
      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
      eaf56f96
  2. 05 Nov, 2021 1 commit
  3. 03 Nov, 2021 1 commit
  4. 26 Oct, 2021 1 commit
    • Peter Eastman's avatar
      Added AMOEBA 2018 force field (#3299) · 06767dde
      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
      06767dde
  5. 29 Mar, 2020 1 commit
    • Rasmus Wriedt Larsen's avatar
      Minor Python tweaks (#2616) · c87b96fb
      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...
      c87b96fb
  6. 08 Aug, 2019 1 commit
  7. 19 Nov, 2015 1 commit
  8. 29 Sep, 2015 1 commit
  9. 11 Sep, 2015 1 commit
  10. 18 Aug, 2015 1 commit
  11. 20 Feb, 2015 1 commit
  12. 02 Sep, 2014 1 commit