-
-
Save ptosco/7feeda611f6bfd1095fecc2b07a73b87 to your computer and use it in GitHub Desktop.
Boosting RDKit molecular simulations through OpenMM: Villin minimization
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
@khoroshyy This was a PoC that never got into
master
as I could not find the time to properly validate the results of the calculations (particularly MD with PME).