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 solvhas been fixed to properly calculate solvation energy when used with
Minor bug fixes¶
Occasional overflow of table contents in the
freeform -calc confgenerated 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 ANno longer produces a crash.