[gmx-users] energy minimization problem

[Justin Lemkul]

On 5/14/15 9:47 PM, Ming Tang wrote:
> Dear Justin,
>
> I saw it in the terminal.
>
> Potential Energy  = -6.3682131e+05
> Maximum force     =  1.8876091e+02 on atom 1147
> Norm of force     =  3.1155257e+00
>
> But, how can I further minimize my protein?
>

Minimization is not your problem.  Post a full .mdp file of the run that is failing.

-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

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