[gmx-users] topology

Justin Lemkul jalemkul at vt.edu
Mon Mar 27 22:38:15 CEST 2017

On 3/27/17 3:23 PM, RAHUL SURESH wrote:
> What if I run my protein-ligand simulation with out using
> *; Include ligand topology
> #include "drug.itp"*
> in the topology file generated using pdb2gmx.
> but i have added my ligand in protein.gro file.

Then you'll get a fatal error from grompp about mismatching number of atoms or 
atom names.



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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