On Mon, 2015-07-27 at 14:23 +0000, peter.schmidtke.discngine.servier.com
wrote:
> Thanks a lot for your answer.
> I don't have access yet to pmemd (still waiting for the license over
> here), so we have to stick to NAMD and with their implementation it
> makes a huge difference on performance. This is why we still use it.
If that is the case, then the NAMD list may have people with better
insights into the use of a cap. It's pretty clear that the solvent cap
is largely ignored for the most part by heavy Amber users/developers.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Jul 27 2015 - 08:00:03 PDT
