OEFF TK 2.5.0

New features

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:

  • 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.