TinkerTools / tinker

Tinker: Software Tools for Molecular Design
https://dasher.wustl.edu/tinker/
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Fix omm #8

Closed swails closed 9 years ago

swails commented 9 years ago

This fixes a number of issues with the OpenMM integration:

swails commented 9 years ago

@jayponder -- I submitted this PR to go directly into your master branch. It only touches the OpenMM stuff, though, and fixes things so it works correctly with triclinic cells. I can resubmit the PR to go to a different branch if you want me to, but I can't see a reason why this shouldn't go into master, personally. (I just don't want to screw up anything you might be working on).

Let me know if I'm good to merge this to master.

Thanks!

swails commented 9 years ago

I'm going to go ahead and merge this.