• 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
TestForceField.py 93.4 KB