[gmx-users] protein-ligand

[RAHUL SURESH]

But in case of charmm36ff, the script file will not generate .gro file for
ligand  I believe. In that case how will i generate gro file?

On Tue, Mar 28, 2017 at 5:28 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 3/27/17 11:49 PM, RAHUL SURESH wrote:
>
>> How will I add ligand .gro file in protein .gro file to make a complex .?
>>
>
> With a text editor.  Go through my tutorial:
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx
> -tutorials/complex/index.html
>
> -Justin
>
>
> 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
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>>>
>>> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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>>>
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> --
> ==================================================
>
> 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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> Gromacs Users mailing list
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-- 
*Regards,*
*Rahul Suresh*
*Research Scholar*
*Bharathiar University*
*Coimbatore*