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

[Mark Abraham]

>From that page... "The information below pertains only to the GPU support
in GROMACS 4.5 series"

Mark

On Mon, Sep 15, 2014 at 2:08 PM, Steven Neumann <s.neumann08 at gmail.com>
wrote:

> On Mon, Sep 15, 2014 at 7:46 PM, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
> > 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?
> >
>
>
> http://www.gromacs.org/Documentation/Installation_Instructions_4.5/GROMACS-OpenMM
>
>
>    - *Force Fields*: Supported FF are Amber, CHARMM. GROMOS and OPLS-AA are
>    not supported.
>       - CMAP dihedrals in CHARMM are not support, so use the *-nocmap*
>       option with pdb2gmx.
>
>
>
> >
> >
> > > 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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