Will TI on GPU be available in Amber16? The "coming soon TI/FEP support on
GPU in Amber16" was the only reason when I purchased it.
Junjun
On Sat, Jul 1, 2017 at 3:59 AM, Ross Walker <ross.rosswalker.co.uk> wrote:
> 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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>
>
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Received on Mon Jul 03 2017 - 02:00:02 PDT
