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Charmm parameters writer

Open CalCraven opened this issue 5 months ago • 1 comments

Port over the old CHARMM/NAMD .prm file writer from mBuild to GMSO. Adding to the savers and allowing for basic charmm style potentials to be written only.

TODOS:

  • [x] Check for specified parameter types when writing file
  • [x] Add support for urey bradley potential
  • [ ] Fix 1-4 scaling in charmm
  • [x] Write out all units using unit system
  • [ ] Improve iteration over unique type info
  • [x] Handle Array of charmm K dihedrals
  • [ ] Add test coverage
  • [ ] Fix failing tests

CalCraven avatar Sep 16 '24 22:09 CalCraven