OEFF TK 2.5.0

New features

• Class OESheffield has been extended with a model which approximates solvation of proteins. This extension might be useful for evaluation of differences in solvation energies between protein conformations and in protein loop modeling.

• The following methods have been added to the OEComplexEnergies class:

  • GetComplexSolvationEnergy

  • GetDesolvationEnergy

  • GetHostSolvationEnergy

  • GetLigandSolvationEnergy

• A new OELigandFFType namespace has been added that defines force fields suitable for working with ligands.

• A new OESheffieldParamType namespace has been added that defines different available Sheffield parameter types.

• Two new methods have been added to OESheffieldOptions:

  • GetC

  • SetC

Major bug fixes

• An issue have been fixed where failure to assign atom vdw parameters were ignored resulting in calculations being performed with values of zero being assigned as the parameters. Effect of this fix could be observed in calculations performed using the following force fields:

  • OESmirnoff

  • OEParsley

  • OESage

  • OEFF14SBSmirnoff

  • OEFF14SBParsley

  • OEFF14SBSage

• Semiempirical AM1/PM3 calculations are not allowed for molecules in which atoms indexing is not compatible with the number of atoms. Until now passing molecules with that feature could caused segmentation fault.