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

Szilárd Páll szilard.pall at cbr.su.se
Fri Mar 22 04:09:25 CET 2013

Hi Bu,

If you don't mind hacking a bit, adding a third non-bonded argument to be
used in the GPU kernel is rather simple. Additionally, adding user-provided
tables should not be very hard either, we just did not have the time to
make things general enough yet. I suggest that you should open a/two
feature request(s) on the redmine page and we can discuss the technical
details there, I willing to give you concrete suggestions on how to
proceed. Moreover, it would be great if you would be willing to contribute
code back to GROMACS, this way we could consider including the features
required by you in the next official release!

Let us know if these sound like an option for you!



On Tue, Mar 19, 2013 at 11:02 AM, Bu <bw2 at alfred.edu> wrote:

> Thank you, Berk. Unfortunately, two parameters are not enough. But now we
> know where to begin.
> Thanks,
> Bu
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