On Tue, 2014-02-11 at 14:12 -0800, Ross Walker wrote:
> Awesome - thanks.
>
> What about the working with TI and IPS?
I can say with relative confidence that it will not work with IPS. As
far as TI goes, it should work as-is in sander but will probably not
work in pmemd (the preprocessor logic in pairs_calc.i is getting _very_
convoluted and dense -- at some point it's no longer worth that approach
to avoid duplicating code IMO).
I've made the necessary checks in sander and pmemd for these
combinations, but it's not guaranteed to work with everything. QM/MM
stands out, but depending on how the LJ interactions are computed it
very well may be supported. Time (and bug reports) will tell.
These changes will be checked in as soon as I'm done building and
testing sander/pmemd.
All the best,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Feb 12 2014 - 08:00:03 PST
