[gmx-users] the average value of the pressure

[Mahboobeh Eslami]

dear justin
Thank you sincerely for your good advice
Good luck



On Wednesday, July 16, 2014 8:18 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
 





On 7/16/14, 11:18 AM, Mahboobeh Eslami wrote:
> Dear Gromacs experts
> i simulated protein ligand complex by gromacs 4.6.3
> I get following results for pressure in npt equilibration step:
>
>
> Energy                      Average   Err.Est.       RMSD  Tot-Drift
> -------------------------------------------------------------------------------
> Pressure                    1.58469       0.47    77.8738      2.403  (bar)
>
>
> but in production MD, i get following result
>
>
>
> Energy                      Average   Err.Est.       RMSD  Tot-Drift
> -------------------------------------------------------------------------------
> Pressure                   0.648902       0.13    70.6382   0.354397  (bar)
>
>
>
> are the average values of the pressure reasonable. I'm confused. Please help me.

Yes.  See http://www.gromacs.org/Documentation/Terminology/Pressure and the 
million or so previous posts on this same topic.

-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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