[gmx-users] how to quantify and visualize the flow of water into a protein

Justin Lemkul jalemkul at vt.edu
Wed Jul 9 02:46:00 CEST 2014

On 7/8/14, 7:16 PM, Thomas Evangelidis wrote:
> Greetings,
> Is anyone aware of any tool that helps visualize and/or quantify the flow
> of water into a transporter from an MD trajectory? I have a long trajectory
> of a transporter and want to find the main entrance points of water. I can
> see by manual inspection the various entrance points but it is difficult to
> decide which is/are the most important.

Several tools that might be useful are linked at 



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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