Hi Ross and Perri,
I have done SGLD implementation on pmemd.cuda. I pushed the implementation onto the sgld branch. Would you please check to see if it is ok to push it onto the master branch?
Thanks and see you in Florida!
Xiongwu
> -----Original Message-----
> From: Ross Walker [mailto:ross.rosswalker.co.uk]
> Sent: Monday, January 12, 2015 2:12 PM
> To: AMBER Developers Mailing List
> Subject: Re: [AMBER-Developers] [AMBER] Using restraints to get a complex
>
> Hi Xiongwu,
>
> Nobody is actively working on this right now so if you can try to get it
> working that would be awesome. Please keep myself and Perri close in the
> loop though so we can make sure it gets integrated properly and works with
> other changes we plan on making over the next few months.
>
> All the best
> Ross
>
> > On Jan 12, 2015, at 10:37 AM, Wu, Xiongwu (NIH/NHLBI) [E]
> <wuxw.nhlbi.nih.gov> wrote:
> >
> > If no one is working on this, I will give a try to make SGLD work with
> pmemd.cuda.
> > Thanks!
> > Xiongwu
> >
> >> -----Original Message-----
> >> From: David A Case [mailto:case.biomaps.rutgers.edu]
> >> Sent: Monday, January 12, 2015 8:02 AM
> >> To: amber-developers.ambermd.org
> >> Subject: Re: [AMBER-Developers] [AMBER] Using restraints to get a
> >> complex
> >>
> >> On Sun, Jan 11, 2015, Ross Walker wrote:
> >>>
> >>
> >>> I'll take a look at how easy it
> >>> might be to add GPU support but resources are pretty stretched right
> >>> now, unless someone wants to volunteer to add it.
> >>
> >> It would be great to get SGLD into pmemd.cuda: I know I would really
> >> give it a workout. The emap constraints would be a very low priority, in
> my view.
> >>
> >> [Of course, if I really wanted SGLD, I should learn how to add it
> >> myself....]
> >>
> >> ...thx...dac
> >>
> >>
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Received on Thu Feb 12 2015 - 12:30:02 PST
