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Update to AmberTools23

Open jchodera opened this issue 2 years ago • 2 comments

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.

jchodera avatar Jun 14 '23 05:06 jchodera

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 https://github.com/openmm/openmm/pull/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 avatar May 03 '24 13:05 mattwthompson

I think this is done? @mikemhenry

mattwthompson avatar Sep 13 '24 20:09 mattwthompson

As of #368, the latest GAFF 2.2.20 from AmberTools 24.8 is in, so it looks like this can be closed. Feel free to reopen if something remains outstanding here.

epretti avatar May 02 '25 22:05 epretti