Closed swails closed 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!
I'm going to go ahead and merge this.
This fixes a number of issues with the OpenMM integration:
static
)char*
via=
(you can do this withstd::string
, but notchar*
)system.xml
file that can be used with OpenMM in standalone mode if you request 0 steps withdynamic_omm
.