[gmx-users] topology

Justin Lemkul jalemkul at vt.edu
Mon Feb 27 23:25:05 CET 2017

On 2/27/17 12:08 AM, RAHUL SURESH wrote:
> I have gone through the tutrial for protein ligand complex.
> I have managed to generatei tp and gro file for my ligand using topolgen.
> *Just insert a line that says #include "drg.itp" into topol.top after the
> position restraint file is included.*
> where will I find that topol.top file?

There is only ever one .top file for a system, by definition.  A .top file is 
the system topology.  Generally, one obtains a .top for a protein via pdb2gmx, 
which is what the tutorial is referring to.



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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