[gmx-users] "Re: xtc file from other software into Gromacs"

Justin Lemkul jalemkul at vt.edu
Tue Sep 8 13:29:32 CEST 2015

On 9/8/15 2:21 AM, Nikhil Maroli wrote:
> ngmx -f md.xtc -s md.tpr
> here we need md.tpr file but if i do MD using other software i cant get
> that md.tpr file so what step i have to take for analyzing trajectory using
> Gromacs?

Not all analysis tools require topological information in the .tpr file; 
sometimes a normal coordinate file (e.g., PDB) will suffice.

> i i complete MD with other software and want to do trajectory analysis with
> gromacs ,is it possible and what are the requirement i have to do for that

You should spend some time reading the manual and doing tutorials.



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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