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

[Steven Neumann]

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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