Re: [AMBER] AMBER GPU-TI implementation - paper?

From: Darrin York <>
Date: Thu, 11 Jan 2018 09:16:02 -0500

On 01/11/2018 08:37 AM, Hadházi Ádám wrote:
> Dear Amber Users,
> Do you know, if AMBER's new GPU-TI implementation paper is already out?
> Thanks,
> Adam
> _______________________________________________
> AMBER mailing list

Hi Adam,

There is one paper currently out from my group:

" Toward Fast and Accurate Binding Affinity Prediction with pmemdGTI: An
Efficient Implementation of GPU-Accelerated Thermodynamic Integration"

and another soon to be out. The code can be downloaded as a patch to
AMBER 16 from the Laboratory for Biomolecular Simulation Research

Also Ross Walker, Dan Mermelstein and Charles Lin also have a separate
implementation and paper coming soon, and I am sure if you write to them
you can beta test the code. It is our intent to examine both these
implementations, take the best aspects from each, and have an official
implementation released in AMBER 18.

I hope this helps!


Darrin York

Darrin M. York                    : Henry Rutgers University Professor
                                   : Director, Cyberlearning
Center for Integrative Proteomics :    Innovation & Research Center
    Research and Department of     : Director, Laboratory for
    Chemistry & Chemical Biology   :    Biomolecular Simulation Research
Rutgers, the State University     :
    of New Jersey                  :    fax:     +1-732-445-4320
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Received on Thu Jan 11 2018 - 06:30:03 PST
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