SZYBKI 1.10.1

May 2019

  • This version of SZYBKI has been built using OEToolkits 2019.Apr. The previous version was built using OEToolkits 2018.Oct.

Major bug fixes

  • freeform -calc solv has been fixed to properly calculate solvation energy when used with -solvcharges input.

Minor bug fixes

  • Occasional overflow of table contents in the freeform -calc conf generated report file has been eliminated.
  • Unreasonably high energy conformers information are clipped from the energy plots in the report generated from freeform -calc conf.
  • SZYBKI entropy calculation with -entropy AN no longer produces a crash.