orionarcher/pymatgen-io-openmm

Issues

• Error with creating generators with initial geometries

  #29 opened 7 months ago by rdguha1995
  0

• Invalid type annotation on InputMolSpec

  #27 opened a year ago by xperrylinn
  1

• Switch to PDBx from PDB

  #24 opened a year ago by orionarcher
  0

• OpenMMSolutionGen().get_input_set(...) ValueError

  #16 opened 2 years ago by xperrylinn
  3

• PlatformProperties argument is in camelCase

  #18 opened 2 years ago by orionarcher
  0

• State file is optional when loading input set

  #17 opened 2 years ago by orionarcher
  0

• Pip install

  #13 opened 2 years ago by xperrylinn
  4

• Add install instructions

  #14 opened 2 years ago by orionarcher
  0

• When an input_set is originally written the topology.pdb does not contain coordinates

  #9 opened 2 years ago by orionarcher
  0

• Verify expected units

  #8 opened 2 years ago by rkingsbury
  0

• get unnecessary output from openmm_generator.get_input_set

  #4 opened 2 years ago by SophiaRuan
  0