open force field

An open and collaborative approach to better force fields

Apr 20, 2022 Advisory Board Meeting

Posted on 20 Apr 2022 by Diego Nolasco

The Open Force Field Consortium Advisory Board met on April 20, 2022. The minutes are summarized as follows:

OpenFF Toolkit releases 0.10.4 and 0.10.5

  • J. Wagner announced that release 0.10.4 ensures that AM1BCC ELF10 is used for partial charge calculations if OpenEye is available.

  • J. Wagner annouced that release 0.10.5 contains a major refactor of virtual sites by Simon Boothroyd. This refactor simplifies the behavior of virtual sites and fixes numerous bugs.

Coordinating Toolkit Biopolymer Functionality with OpenFE

  • OpenFF and OpenFE are building a synergistic relationship with respect to Biopolymer Functionality. OpenFE developers are acting as users+developers making targeted improvements to our code to meet your needs.

Virtual Sites into Rosemary

  • D. Nolasco announced that after a good number of technical analyses, the lead team states that it is not possible to guarantee that Virtual Sites will be in the Rosemary release. Research into protein parameters and virtual sites will proceed in parallel. If the timing works out then virtual sites will be added to the Rosemary release, but if adding virtual sites would lead to substantial delay then the Rosemary release will proceed without them.

2022 OpenFF Annual Meeting

  • D. Nolasco announced that we will not have an in-person meeting because of the pandemic. However, a virtual event will be organized and news will be announced soon.