jeherr
commented
5 years ago I messed this up and merged changes on the web editor. I'm going close and have you rebase again and make a few other commits and we'll open a new pull request.
Closed v3op01 closed 5 years ago
jeherr
commented
5 years ago I messed this up and merged changes on the web editor. I'm going close and have you rebase again and make a few other commits and we'll open a new pull request.
One for AmberInterface integration There is additional folder in q2mm_example for amber example To use Hessian matrix with AmberMD, the Amber program must be compiled from the source with the modification provided.
One for automatic script that takes .smi files and converts and run conformational search macromodel job for P3-Z0-P3 system. This script bypasses the usage of maestro fully. Read smiles_to_catvs_example/run to see what is done and what is planned