This version of SZYBKI has been built using OEToolkits 2019.Oct. The previous version was built using OEToolkits 2019.Apr.
Two SMIRNOFF (SMIRks Native Open Force Field) specification-based force fields,
OpenFF1.0.0, have been added as legal values for the command line option
-fffor both SZYBKI and FreeForm. These force fields use extended SMARTS patterns for chemical representation of parameters. See https://openforcefield.org/ for more information.
Minor bug fixes¶
SZYBKI now exits cleanly with invalid inputs in MPI mode.
SZYBKI now works with pipes.
SZYBKI now works in MPI mode when there is more than one protein in the input file, which is consistent with its behavior in single processor mode. Previously, SZYBKI threw a fatal error in MPI mode.
Issue with molecule count when running
freeform -calc solvhas been fixed.