Skip to content

Commit

Permalink
change fit_a_dihedral_with_Gaussian_and_write_all_files.rst link from…
Browse files Browse the repository at this point in the history
… my personal link to WSU page link
  • Loading branch information
bc118 committed Nov 21, 2023
1 parent 284373d commit 85c8fb2
Showing 1 changed file with 1 addition and 1 deletion.
Original file line number Diff line number Diff line change
Expand Up @@ -118,7 +118,7 @@ The propionic acid CT-CT-C-OH dihedral fit example is provided below. This is an
CT-CT-C-OH and CT-CT-C-O, by fitting the CT-CT-C-OH and zeroing the CT-CT-C-O, which makes it easier to fit.

Additionally, one can perform the dihedral fit with QM calculations with any QM engine as long as they are in the
`Gaussian style output files format <https://github.com/bc118/MoSDeF-dihedral-fit/tree/main/mosdef_dihedral_fit/tests/files/gaussian_style_output_files>`_
`Gaussian style output files format <https://github.com/GOMC-WSU/MoSDeF-dihedral-fit/tree/main/mosdef_dihedral_fit/tests/files/gaussian_style_output_files>`_
together with the GOMC Molecular Mechanics (MM) engine, and write out all the viable dihedral fits via the standard
OPLS equation. It also outputs the periodic dihedral format and the RB torsions format,
which are analytically converted from the standard OPLS dihedral fit.
Expand Down

0 comments on commit 85c8fb2

Please sign in to comment.