Did this ever get completed? We want to avoid doing it if someone else has
already out in the work.
Thanks
Carlos
On May 27, 2016 4:30 PM, "Feng Pan" <fpan3.ncsu.edu> wrote:
> Hi, Aasmund Kjendseth
>
> The ncsu_pmd can also apply the COMs for angle and dihedral. But it is now
> only in Sander. I have finished the implementation to PMEMD and PMEMD.cuda.
> It will be added as patch to Amber16 as soon as in June. Then it will be
> easy to use the restraints with GPUs.
>
> Best
> Feng Pan
>
> On Thu, May 26, 2016 at 8:50 AM, Åsmund Røhr Kjendseth <
> asmund.rohr.nmbu.no>
> wrote:
>
> > Dear Amber developers,
> >
> > in the Amber16 advertisement it was stated “Enhanced NMR restraint
> > support” for the GPU version. I have been looking forward to use COMs for
> > angel and dihedral restraints, however, this seems not to be supported
> yet:
> >
> > CUDA (GPU): Implementation does not currently support the use of COM
> > simulations for angle or dihedral restraints.
> > Require iat(3) >= 0.
> >
> > Could you please indicate whether this is prioritised in future updates
> > or not?
> >
> > Best regards,
> >
> > Aasmund Kjendseth
> >
> >
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> > http://lists.ambermd.org/mailman/listinfo/amber
> >
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Received on Tue Sep 20 2016 - 08:00:02 PDT
