1. 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
  2. 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
  3. 08 Aug, 2019 1 commit
  4. 19 Nov, 2015 1 commit
  5. 29 Sep, 2015 1 commit
  6. 11 Sep, 2015 1 commit
  7. 18 Aug, 2015 1 commit
  8. 20 Feb, 2015 1 commit
  9. 02 Sep, 2014 1 commit