[gmx-users] Exporting md frames to pdb format
chetanpuris at gmail.com
Thu Apr 27 12:08:21 CEST 2017
Thanks for the reply
On 26 Apr 2017 8:53 pm, "Justin Lemkul" <jalemkul at vt.edu> wrote:
> 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 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
> Gromacs Users mailing list
> * Please search the archive at http://www.gromacs.org/Support
> /Mailing_Lists/GMX-Users_List before posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users