Closed jeff231li closed 3 years ago
Seems appropriate to add this water model to pAPRika. The module writes a frcmod file with Bind3P parameter, which is loaded in the input file automatically. Example:
frcmod
system = TLeap() system.target_waters = 1000 system.set_water_model("tip3p", model_type="bind3p") system.template_lines = [ "source leaprc.gaff", "MOL = loadmol2 molecule.mol2", "model = loadpdb molecule.pdb", ] system.build()
@slochower can you review this PR, I'll cut a new release once this is merged.
Looks good. I'd add a note in the documentation so there's some discoverability for "bind3p".
Merging #159 (4d68f31) into master (2fe1e4e) will increase coverage by 0.18%. The diff coverage is 100.00%.
0.18%
100.00%
Seems appropriate to add this water model to pAPRika. The module writes a
frcmod
file with Bind3P parameter, which is loaded in the input file automatically. Example: