openforcefield/openff-forcefields

Le résumé fourni par la source

This release adds openff_no_water-3.0.0-alpha2b.offxml and openff_no_water_unconstrained-3.0.0-alpha2b.offxml. This force field is applicable to drug- and protein-like molecules consisting of the elements C, H, O, N, P, S, F, Cl, Br, and I, and the monoatomic ions Li+, Na+, K+, Rb+, F-, Cl-, Br-, and I-. We're releasing another alpha version of the OpenFF-3.0.0 "Rosemary" SMIRNOFF protein-and-small-molecule force field. In initial benchmarks, alpha2b appears to be at least comparable to alpha0 for proteins (if not better), and fixes several regressions in small molecule performance, achieving similar QM energy+geometry benchmark performance to the Sage force field line. We are not providing assets/scripts with this release since it's an alpha, but we will do so for the full 3.0.0 release. The best single source of information about alpha2b's performance is likely the slides and recording from the meeting where the alpha2b force field was benchmarked. We anticipate that the full openff-3.0.0 release will have the same structure as this alpha protein FF, in terms of using AshGC/NAGL charges (not library charges) and the approximate number and composition of SMIRKS parameters. This force field is a research tool and does not contain a water model, and probably has other pointy edges. It's likely you'll get the best results using OPC3 as the water model. If you do not use this in conjunction with a force field file containing a water model, the FF will still work, but your waters will be assigned hydroxyl parameters, will lack angle constraints, and will be very unphysical.

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.