[gmx-users] interaction between ligand and protein
mahboobeh.eslami at yahoo.com
Sun Nov 30 18:44:49 CET 2014
dear justinI want to report final interactions in the form of an image. Is it wrong? Is it possible to create an image of all the frames? I sincerely thank you
On Sunday, November 30, 2014 8:47 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
On 11/30/14 11:57 AM, Mahboobeh Eslami wrote:
> hi GMX users
> i have simulated the protein-ligand complex by gromacs for 20ns. Which configuration should be chosen for the study of interactions between proteins and ligands?
Why choose one configuration when you have a whole trajectory's worth of data?
That's the principal advantage of the simulation - you study dynamic behavior.
A single snapshot rarely, if ever, tells the whole story.
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
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