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General updates

• MT – New Psi4 release

• JW – Maybe also a problem with pycpuinfo again with the new release.

IP –

• Working on from_pdb API point. Got it to a “prototype” state.

• Github link macro
  link https://github.com/openforcefield/openff-toolkit/pull/1105

  • Can read a T4 lysozyme from pdb and turn it into a chemical OFF molecule in ~30 seconds.

  • Very messy code currently, copied directly from notebook.

• JW – I’d be in favor of merging this kinda early, even if there are remaining to-dos.

• We now have an arsenic conda-forge package, thanks to Will Glass and Mike Henry https://anaconda.org/conda-forge/arsenic

CC –

• PI wrangling for LiveCOMS review. One dropped but we can probably replace them with one of DM’s alumni.

• Re: Biopolymer call – Working on librarycharges for rosemary FF. Trying to get polymeterizer running on my machine, then will be looking at different protonation states supported by FF14SB.

• For dipeptide torsiondrives, DDotson will help figure out how to constrain non-driven dihedrals during torsiondrive. Important thing here is to ensure that this information gets propagated correctly through QC stack.

• Out Weds-Fri.

  • MT – Recommend not looking at work during this time, possibly leave someone with your phone # so they can call if there's a “computational chemistry emergency”

MT –

• Put some work into design guide for Interchange - will probably get merged in an early state after some iteration with JMitchell.

• Project scoping meetings

• Worked with JW on current state of topology refactor branch, but didn’t get far. Will try again.

• Worked on cleaning up GROMACS parser, tried to remove dependence on InterMol and bring more functionality/structure in-house. Most functionality is now moved and all the tests are still passing

• Worked on AMBER exporting. Lots of decisions left to make, but I’m working on replicating ParmEd behavior/test cases. I’ll continue working on this in conjunction with topology refactor. Optimistic that we can get protein export working sanely in the near future

  • Packaged the amber FF14SB port - The forcefields from the amber_ff_porting repo seems to be intended for production use, so I’ve made a conda package of those

    • 2021-10-11 Core Developers meeting notes

  • JW –

JW –

• Topology refactor PR ready for review

  • Next will work on nicer interfacing with Openmm

• JMitchell is moving forward with user docs