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

[Justin Lemkul]

On 9/15/14 7:46 AM, Mark Abraham 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?
>
>
>> 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.
>

One can also look directly at the .log file for the "CMAP Dih." energy term.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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