Dear Darrin,
Thank you for the link.
Do you know if the official release will contain some GUI for simulation
setup?
Best,
Adam
2018-01-11 15:16 GMT+01:00 Darrin York <york.chem.rutgers.edu>:
> 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
> > _______________________________________________
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> 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"
>
> http://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00102
>
> and another soon to be out. The code can be downloaded as a patch to
> AMBER 16 from the Laboratory for Biomolecular Simulation Research
> website: http://lbsr.rutgers.edu/software-downloads
>
> 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!
>
> best,
>
> 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 : Darrin.York.rutgers.edu
> of New Jersey : fax: +1-732-445-4320
> 174 Frelinghuysen Road : phone: +1-848-445-5199
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Received on Thu Jan 11 2018 - 06:30:04 PST
