ADL: VINA OpenCL support

Diogo Martins diogo.stmart at gmail.com
Tue Apr 7 15:22:31 PDT 2020


At the moment:
 - Vina implements the Vina scoring function
 - Autodock4.2.6 implements the Autodock4.2 scoring function
 - Autodock-GPU implements the Autodock4.2 scoring function
 - ADFR implements the Autodock4.2 scoring function (possibly with minor
variations, I'm not sure).


On Tue, Apr 7, 2020, 1:18 PM Engin Butun <engin.butun at servercube.com> wrote:

> Many thanks for the response. I wonder if Vina could use the autodock 4.2
> scoring version?
>
> via Mobile
>
> Engin BÜTÜN
> www.servercube.io
> +905327818875
>
> > On 7 Apr 2020, at 23:13, Diogo Martins <diogo.stmart at gmail.com> wrote:
> >
> > Hello,
> >
> > For the moment, only the autodock4.2 scoring function is implemented in
> the
> > opencl version of autodock:
> >
> > https://github.com/ccsb-scripps/AutoDock-GPU
> >
> > Best regards,
> >
> >> On Tue, Apr 7, 2020, 7:37 AM Engin Butun <engin.butun at servercube.com>
> wrote:
> >>
> >> Hello All,
> >>
> >> I would like to use multiple AMD GPUs on VINA with OpenCL. Kindly any
> >> sugesstion how to sort this out with Ubuntu ? i already activaed OpenCL
> for
> >> Gromacs but could not find any resource about AutoDock Vina.
> >>
> >> Thanks in advance
> >>
> >>
> >> --
> >>
> >> Engin Butun
> >> Senior Regional Technical Manager
> >> engin.butun at servercube.com<mailto:engin.butun at servercube.com>
> >> +90-532-781-8875
> >> +90-212-243-8265
> >> https://servercube.io
> >> ________________________________________________
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> >>
> >>
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>
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