SZYBKI 1.11.0

Nov 2019

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

New features

  • Two SMIRNOFF (SMIRks Native Open Force Field) specification-based force fields, Smirnoff99Frosst and OpenFF1.0.0, have been added as legal values for the command line option -ff for both SZYBKI and FreeForm. These force fields use extended SMARTS patterns for chemical representation of parameters. See Open Force Field Initiative 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 solv has been fixed.