search

GOMC-WSU / MoSDeF-dihedral-fit

MoSDeF-dihedral-fit: A simple software package to fit dihedrals via the MoSDeF software
MIT License
3 stars 5 forks source link

Suggestions : Documentation and Tests #99

Closed naik-aakash closed 2 weeks ago

naik-aakash commented 1 month ago

Part of JOSS review : https://github.com/openjournals/joss-reviews/issues/6970

Dear developers,

Do not know how much of additional work it can be. I was thinking would it be feasible to add some examples for dihedral fitting using other forcefields i.e., CHARMM, TraPPE, AMBER, Mie, and Exp6 to the documentation ?

And also include some tests for these. I noticed MIE and OPLS are already included in tests, but could not find tests for other forcefields mentioned in the paper. (It is possible I could be missed the tests, kindly correct me if am mistaken on this.)

bc118 commented 1 month ago

Hello!

Thank you for your review and comments! We will complete all of these that are feasible to completed. We started a issue checklist with all the reviewer comments, so we can address them and write our teams notes here https://github.com/GOMC-WSU/MoSDeF-dihedral-fit/issues/101.

If we need any clarifications, we will kindly ask for them. Thank you!

daico007 commented 2 weeks ago

Addressed in #108