1. 30 Dec, 2025 1 commit
  2. 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
  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. 19 Nov, 2015 1 commit
  6. 29 Sep, 2015 1 commit
  7. 18 Aug, 2015 1 commit
  8. 02 Sep, 2014 1 commit