Re: [AMBER-Developers] New Year fixes for Amber

From: Wu, Xiongwu (NIH/NHLBI) [E] <"Wu,>
Date: Fri, 3 Jan 2014 20:21:31 +0000

Hi Jason,
Thanks for the information. I will work based on Scott's SGLD branch.
Romelia, it would be very helpful if you have an implementation to share.
Thanks!
Xiongwu

> -----Original Message-----
> From: Jason Swails [mailto:jason.swails.gmail.com]
> Sent: Friday, January 03, 2014 1:14 PM
> To: amber-developers.ambermd.org
> Subject: Re: [AMBER-Developers] New Year fixes for Amber
>
> 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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> AMBER-Developers.ambermd.org
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