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

[Steven Neumann]

Thanks. I will compare it.

On Mon, Sep 15, 2014 at 8:08 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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