On Fri, 2014-01-03 at 12:23 -0500, David A Case wrote:
> On Fri, Jan 03, 2014, Wu, Xiongwu (NIH/NHLBI) [E] wrote:
>
> > I will implement SGLD to pmemd and pmemd.cuda if no one else is doing it.
> > Thanks and see you at the Amber meeting.
>
> Thanks!...note that there is a very beginning (look for "ifdef SGLD") in
> $AMBERHOME/src/pmemd/src.
To add on to this a little, I know Scott Brozell started to work on that
while he was at Rutgers awhile ago. He started a branch (sgld) which he
pushed to the main git repo, and it may be a better starting point
(unless master cannot be easily merged, then it may be worth starting
over).
IIRC, though, he stopped after he was informed that Romelia from Ross's
lab was working on the implementation. I'm not sure where we are with
this now, but it may be worth coordinating efforts.
All the best,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri Jan 03 2014 - 10:30:02 PST
