[gmx-users] Query regarding gaps between lipid molecules in a heterogenous system of 1464 dopc and dopg

Justin Lemkul jalemkul at vt.edu
Mon Feb 9 13:43:53 CET 2015

On 2/9/15 7:41 AM, Antara mazumdar wrote:
> i got the following result after EM of this system of mine.
> writing lowest energy coordinates.
> Steepest Descents converged to Fmax < 1000 in 15280 steps
> Potential Energy  = -5.0853170e+06
> Maximum force     =  9.9438867e+02 on atom 179440
> Norm of force     =  7.8095098e+00
>   Should i go ahead with NVT and NPT? --

Is there a reason you think you shouldn't?  What outcome do you expect?  Does 
this outcome meet that expectation?  Does the structure look sensible?



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


More information about the gromacs.org_gmx-users mailing list