This PR represents a midpoint of my work in adding Rosetta/BCL/MOE to EnzyHTP. Other group members are specifically working on protonation benchmarking so I wanted to PR this so that the functionality was available. Many of the other things in here are definitely a work in progress and will be changed/updated in future PRs.
This PR represents a midpoint of my work in adding Rosetta/BCL/MOE to EnzyHTP. Other group members are specifically working on protonation benchmarking so I wanted to PR this so that the functionality was available. Many of the other things in here are definitely a work in progress and will be changed/updated in future PRs.