Szybki TK 1.3.4

New features

  • Calculation of the constant potential terms at the end of adapted optimization can be optionally eliminated, by the usage of the function void SetCalculateFrozenTerms(bool). This feature reduces memory and cpu usage in the case of partial optimization of large molecules.

Bug fixes

  • Member function ClearFixAtoms() did not clear properly previously fixed atoms. As a result, in spite of its use some atoms were still fixed. This bug has been fixed.

  • A bug which occasionally caused errors in fixing a subset of atoms was fixed.