[gmx-users] Exporting md frames to pdb format

[Justin Lemkul]

On 4/26/17 11:21 AM, Chetan Puri wrote:
> I want to determine if new pockets are developed during md simulation of a
> protein using fpocket.
> So is there any way we can convert the trajectory file to individual pdb
> files or is there any way we can do it in Gromacs
>

Use trjconv -sep and/or -dump.

-Justin

-- 
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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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