[gmx-users] Re: GROMACS and GPGPU

[Tiago Marques]

I see.

I was looking to do my dissertation for my Masters course in GPGPU on
cientific calculation programs and GROMACS seemed appropriate.

Would any of the developers be interested in collaborating with me to make
this happen, or should I look elsewhere, to OpenMM, like Jose Duarte said?

Best regards,

                            Tiago Marques

On Tue, Sep 30, 2008 at 10:17 AM, Erik Lindahl <lindahl at cbr.su.se> wrote:

> Hi,
>
> Please search the list - all this stuff will be available in Gromacs once
> we have neighborlists and PME working, but that's non-trivial work ;-)
>
> Cheers,
>
> Erik
>
> On Sep 30, 2008, at 10:17 AM, Jose Duarte wrote:
>
>  Hi Tiago
>>
>> I think this is precisely what the foldin at home people are doing.
>> Apparently the just released a preview of the OpenMM API and they intend to
>> release gromacs code using the API in December:
>>
>> https://simtk.org/project/xml/news.xml?group_id=161
>>
>> Maybe somebody on the list more familiar with this project can comment on
>> that.
>>
>> Jose
>>
>>
>>
>> Tiago Marques wrote:
>>
>>>
>>> Anyone?
>>>
>>>
>>> On Sat, Sep 27, 2008 at 1:50 AM, Tiago Marques <a28427 at ua.pt <mailto:
>>> a28427 at ua.pt>> wrote:
>>>
>>>   Hello.
>>>
>>>   Is any work being done to have GROMACS compute on GPUs?
>>>
>>>   I'm interested in performing research in this area.
>>>
>>>   Best regards,
>>>
>>>                            Tiago Marques
>>>
>>>
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