[gmx-users] Using several cores for MD production

[MUSYOKA THOMMAS]

Dear Justin,
Well it seems i am the first one to do MD simulations in my lab and i am
using a chemistry department cluster and nobody has prior knowledge on
GROMACS. I can use all the cores in the cluster but need to know if there
is a specific mdrun command that can allow me specify the number of cores
to be used for the MD run.

Thank you


On Tue, Dec 3, 2013 at 5:37 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 12/3/13 10:23 AM, MUSYOKA THOMMAS wrote:
>
>> Dear Users,
>>
>> I am using a cluster of 64 cores to perform my MD simulations using
>> GROMACS
>> version 4.5.5.
>>
>> I would be glad to know the exact mdrun command that will allow me use the
>> available resources.
>>
>>
> The answer depends entirely on the architecture of the cluster.  Your sys
> admin should know.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> 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
>
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-- 

*MUSYOKA THOMMAS MUTEMIMob nos **+27844846540*
*B.Sc Biochemistry (Kenyatta University), MSc Pharmaceutical Science
(Nagasaki University)*

*PhD Student - Research Unit in Bioinformatics (RUBi - Rhodes University)*Skype
ID- MUSYOKA THOMMAS MUTEMI
Alternative email - thommas at sia.co.ke








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