[gmx-users] topology

[RAHUL SURESH]

So it is mandatory to add

> *; Include ligand topology
> #include "drug.itp"*

In top file.?


On Tue, 28 Mar 2017 at 2:08 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 3/27/17 3:23 PM, RAHUL SURESH wrote:
> > What if I run my protein-ligand simulation with out using
> >
>
> >
> > 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
>
> --
> ==================================================
>
> 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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-- 
*Regards,*
*Rahul Suresh*
*Research Scholar*
*Bharathiar University*
*Coimbatore*