RE: [AMBER-Developers] Stanford press release on GPUs and molecular dynamics

From: Ross Walker <>
Date: Fri, 6 Feb 2009 18:24:10 -0800

Hi Kennie,

I have been talking with the NVIDIA guys for a while. Specifically to
Massimiliano Fatica and Scott LaGrand. I didn't realize Scott used to work
for you. I have got them to request a development license for AMBER and they
have checked out the AMBER 11 tree and have been looking at the code for a
few weeks.

Mark Williamson is going to the OpenMM workshop at Stanford and I have
arranged for him to meet up with Scott there. Additionally Massimiliano and
Scott are going to be coming to SDSC for 2 days Mar 31 / Apr 1st to work
with Mark and I and give us a chance to go over the code with them and for
them to give us a crash course in CUDA etc. We already have several Tesla
cards that they donated to try things out on but to date I don't think any
plans are actually in motion except to provide them with the code and to
provisionally start up conversations. I was considering inviting them to the
AMBER meeting as well but thought the time frame might be a little tight. We
should perhaps discuss things at the AMBER meeting though and come up with a
consistent plan of how we would like to do things. If they are willing to do
a lot of the work that is great and I think we should really try to take
advantage of that.

All the best

> -----Original Message-----
> From: [mailto:amber-developers-
>] On Behalf Of Ken Merz
> Sent: Friday, February 06, 2009 1:41 PM
> To: AMBER Developers Mailing List
> Subject: Re: [AMBER-Developers] Stanford press release on GPUs and
> molecular dynamics
> Hi,
> FWIW Scott LaGrand at NVIDIA (he got his PhD with me many moons ago)
> contacted me about porting AMBER to GPUs. I invited him to the AMBER
> meeting to go over what he has been doing along these lines, but no
> word yet if he will attend. Basically, I think he will or would like
> to create a GPU based PMEMD and/or Sander. I believe he worked on
> Pande's port as well.
> Kennie
> On 6 Feb 2009, at 11:16 AM, David A. Case wrote:
> > FYI -- the openMM stuff is now being announced:
> >
> >
> Molecular-Simulations-39145597.html
> >
> > ....dac
> >
> >
> > _______________________________________________
> > AMBER-Developers mailing list
> >
> >
> Professor Kenneth M. Merz, Jr.
> Department of Chemistry
> Quantum Theory Project
> 2328 New Physics Building
> PO Box 118435
> University of Florida
> Gainesville, Florida 32611-8435
> e-mail:
> Phone: 352-392-6973
> FAX: 352-392-8722
> Cell: 814-360-0376
> “Rule one: Never allow a crisis to go to waste. They are opportunities
> to do big things.”
> Mr. Rahm Emanuel
> _______________________________________________
> AMBER-Developers mailing list

AMBER-Developers mailing list
Received on Sun Feb 08 2009 - 01:14:49 PST
Custom Search