[gmx-users] Gromacs

[Justin Lemkul]

On 6/7/17 8:36 AM, saranya wrote:
> I have already done simulation for protein and drug interacted protein
> complexes for 100ns. I just checked out the pressure of my system by using
> gmx energy command, but the calculated pressure is quite altered (20,000
> pressure bar).
> Moreover, when I calculated the temperature of my system, the result was
> zero. I am not able to understand the origin of this discrepancy. kindly
> consider the above issue and please help me out.
> 

How are you calculating these properties?  Is this directly the output from gmx 
energy?  What were your .mdp settings?

-Justin

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

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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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

==================================================