Aug 19, 2020 Advisory Board Meeting
Posted on 18 Aug 2020 by Karmen Condic-Jurkic
The Open Force Field Consortium Advisory Board met on August 19, 2020. The minutes are summarized as follows:
Amber FF port
- J. Wagner and D. Cerutti gave an overview of the progress made on porting Amber protein force fields to SMIRNOFF format. Parameter deduplication will likely reduce file size by 2-4x. ETA 2-4 months.
- The OpenFF Consortium partners will consider increasing their annual contributions with a specific goal of expediting development of biopolymer force fields and underlying infrastructure.
- D. Hahn and J. Chodera are running free energy calculations on a number of systems. G. Tresadern reported sensitivity of their calculations on the starting conformations. Additional challenges for this type of benchmarking include charged molecules and difficulties with differentiating between FF and FE protocol issues.
- G. Tresadern requested additional feedback and input from partners for the QM-based benchmarking study by Lim et al. He suggested creating a collective report by the Consortium pharma partners doing an in-house analysis using Lim’s code, which would require some modification. It has been decided that this would be better as a self-standing study than an extension of the existing one.