Jul 17, 2020 Advisory Board Meeting
Posted on 17 Jul 2020 by Karmen Condic-Jurkic
The Open Force Field Consortium Advisory Board met on July 15, 2020. The minutes are summarized as follows:
- D. Mobley provided an update on conformer benchmarking of OpenFF-1.2.0 compared to GAFF2, MMFF94S and OPLS3e, based on V. Lim’s study and in collaboration with Janssen (D. Hahn, G. Tresadern). This study was performed on a chemically diverse dataset with pre-optimized torsions – proprietary data or bespoke torsions were not included in the study. More info about the entire study can be found in the preprint, while code and data were made available on Github.
- A quick update on the membership renewal status for the third year of OpenFF Consortium before the new funding year starts on Oct 1 (Year 3). Requests for slides and any supporting material welcome.
- J. Wagner provided a brief update on the latest progress in software development, which included the announcement of OpenFF Toolkit 0.7.1 release with bugfixes within a week. After this, the Toolkit will start with a monthly release schedule. OpenFF Toolkit 0.8.0 with virtual site support is expected in September. Development of certain CLI utilities, such as conformer generation and maybe some others, is underway. Asked for feedback and priorities for other CLI tools.
- C. Bayly suggested including a clustering algorithm to help with highlighting some interesting chemistries and with coverage presentation, i.e. showing which chemistries are represented at which frequency.