This is an interesting question. Whether this implementation will be released as a patch of Amber 14 or this feature will became available in amber 16. I think that this question also relate to the development of GAFF-2 FF for which it was mentioned here. For those that don't know, the Schrodinger asks for about 100-150K$ for their GPU FEP+ module thus we have to be very very tankful to Ross, Jason and all the Amber group if they implement some FEP on GPU!!
Regards,Filip
On Wednesday, April 22, 2015 7:40 PM, "Ucisik, Melek Nihan" <ucisik.illinois.edu> wrote:
Hi,
I would like to know if there was a timeline for the implementation of TI support into pmemd.cuda. I see on Dr. Walker’s website that TI calculations accomplished on GPU’s were presented at least on three occasions so far (2014-05-21 2014 Workshop on Free Energy Methods in Drug Design, "Fast and Reliable Ligand Binding Free Energies - Thermodynamic Integration on GPUs", Vertex Pharmaceuticals, Boston, MA, Invited Speaker; 2014-04-04 International Conference of Computational Methods in Science and Engineering. "Fast and Reliable Ligand Binding Free Energies - Thermodynamic Integration on GPUs", Invited Speaker, Athens, Greece; Ross C. Walker - "Fast and Reliable Ligand Binding Free Energies - Thermodynamic Integration on GPUs", Gordon Research Conference on Computer Aided Drug Design, Mount Snow Resort, Vermont, USA, Jul 2013.), which makes me think that we are not that far from its implementation for the use of the entire community. It was also mentioned that an to AMBER GPU v14.0.1 was hoped to be released in a few months after its original release to address this. I would appreciate any info pertaining to where we are on this.
Thank you,
Nihan
——
Melek Nihan Ucisik, PhD
Department of Chemistry
University of Illinois at Urbana-Champaign
E-mail: ucisik.illinois.edu<mailto:ucisik.illinois.edu>
Web: http://meleknihanucisik.weebly.com
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Received on Wed Apr 22 2015 - 11:30:02 PDT
