[gmx-users] Does Gmx 5.0 on GPUs support CMAP in Charmm?

[Mark Abraham]

On Mon, Sep 15, 2014 at 10:49 AM, Steven Neumann <s.neumann08 at gmail.com>
wrote:

> Thanks! Was it different in previous GMX versions? It is stated that
> gromacs 4.6 does not support CMAP but nothing about 5.0 version that this
> was fixed.
>

Really? Where?


> How can I potentially check this it is correctly captured?
>

Do two reruns with nstfout=1, one on only the CPU and the other with GPU,
and observe that the forces and energies are the same.

Mark


>
>
> On Mon, Sep 15, 2014 at 3:17 PM, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
> > Hi,
> >
> > That's very likely. GPU support in 5.0 is only for non-bonded
> interactions,
> > and CMAP is a bonded interaction. Of course, you could try it and see ;-)
> >
> > Mark
> >
> > On Mon, Sep 15, 2014 at 4:56 AM, Steven Neumann <s.neumann08 at gmail.com>
> > wrote:
> >
> > > Please, advise.
> > > --
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