openmm/openmmforcefields

Update to AmberTools23

jchodera opened this issue · 2 comments

jchodera commented

AmberTools23 includes a new GAFF version (2.2.20, March 2021). From the header:

AMBER General Force Field for organic molecules (Version 2.2.20, March 2021)

We should add this GAFF version and update other force fields we are able to.

mattwthompson commented

The short version of the current plan is

  1. Make a 0.13.0 that doesn't have GAFF support (#329)
    a. Point users towards 0.12.0 which still does, with limitations (Python 3.10, AmberTools 22, x86 architecture only)
    a. These limitations don't apply to the SMIRNOFF template generator
  2. Make a 0.14.0 that relies on openmm/openmm#4531
    a. This should work with Python 3.10-3.12, AmberTools 22-23, x64 and Apple Silicon
  3. When AmberTools 24 is packaged, test this package alongside it
    b. Currently expect it to work (no new GAFF version) but hard to predict prior to testing
mattwthompson commented

I think this is done? @mikemhenry