[gmx-developers] Re: Segmentation fault switching from group to verlet cutoff shceme

Bu bw2 at alfred.edu
Sun Mar 17 17:08:08 CET 2013

David van der Spoel wrote
> On 2013-03-16 23:24, Bu Wang wrote:
>> Hi Berk,
>> It might be rare in biological simulations, but for simulations of
>> inorganic materials, it is very common. I think it is a shame that the
>> scope of GROMACS is limited to biomaterials. Lots of researches in my
>> field could benefit from the GROMACS' efficiency and functionality. And
>> some small improvements would enable that.
>> Anyway, I guess we will have to invest some effort to figure this out
>> ourselves. To help us get started, do we need cuda programing
>> experiences to modify this part of the code?
> How about support for tables on GPU?

That would be great. We do use other non-bonded potential forms. But I hope
you are not suggesting that Buckingham as a standard non-bonded potential
will be dropped in the future versions of GROMACS. If user defined potential
can be supported, adding Buckingham as a standard potential would not be a
big hassle, right?

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