Hi Adam,
We have this fully implemented within our master development branch and are in the final stages of extended beta testing / optimizing. A manuscript describing the work is in review right now and once that is published I can provide more details. We'll also be presenting it at the CADD GRC in a couple of weeks and the SBDD 2017 Computational Advances in Drug Discovery Conference in Sept. The current plan is to have it be released as a standard feature of AMBER 18 in the spring. There will hopefully be some interfaces for automating the calculation process, creating the TI/FEP maps etc, available on a similar time frame since we are working with a couple of comp chem software companies to integrate this functionality.
Stay tuned.
All the best
Ross
> On Jun 30, 2017, at 12:15 PM, Hadházi Ádám <hadadam.gmail.com> wrote:
>
> Dear Amber Users,
>
>
>
> Do you know if there is an estimated release date of a GPU accelerated
> thermodynamic integration (TI) or free energy perturbation (FEP) in Amber?
>
>
>
> Thx
> Adam
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Received on Fri Jun 30 2017 - 13:00:03 PDT
