[gmx-users] Interaction energy graph

Justin Lemkul jalemkul at vt.edu
Sat Mar 15 14:38:37 CET 2014

On 3/15/14, 2:17 AM, Kannan S wrote:
> Dear Gromacs users,
> i run dynamics for 20 ns and plot the interaction energy which i attached
> with this..

Attachments aren't allowed on the list.  Link to a file if you want to share it.

> is this plot correct?

No one here can know this.  We don't know what the interaction energy is, or why 
you measured it, so "correct" is up to you and your knowledge of what you are 
doing.  If you need help understanding how to correctly obtain interaction 
energies between species in the system, you need to tell us:

1. What you are studying
2. What your objective is
3. What you have tried to do to accomplish #2



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


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