[gmx-users] protein-ligand

[RAHUL SURESH]

How will I add ligand .gro file in protein .gro file to make a complex .?
On Tue, 28 Mar 2017 at 2:12 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 3/27/17 4:02 PM, RAHUL SURESH wrote:
> > In protein-ligand simulation using charmm36ff, how to generate gro file
> for
> > ligand to add it to the protein gro file?
> >
>
> You don't strictly need a .gro file, since GROMACS can handle PDB and other
> formats, but in short, you can convert between formats easily with
> editconf.
>
> -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*