[gmx-users] Interaction energy calculation..

rama david ramadavidgroup at gmail.com
Fri Oct 5 12:15:20 CEST 2012


Hi justin,
I completed the simulation ,
Now I want to use the selected residues of protein and ligand.
How to do it

Would you explain me in detail??

With best wishes and regards,
Rama david.


On Fri, Oct 5, 2012 at 3:40 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 10/5/12 5:49 AM, rama david wrote:
>
>> Hi Friends,
>>
>> I want to study the interaction energy between the selected residues of
>> protein and ligand.
>>
>> ( Non-bonded energy should include : vanderwall and electrostatics)
>>
>> How to do it???
>>
>>
> This is what the energygrps keyword in the .mdp file is for.  Beware the
> interpretation and utility of these quantities.
>
> -Justin
>
> --
> ==============================**==========
>
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>
> ==============================**==========
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users>
> * Please search the archive at http://www.gromacs.org/**
> Support/Mailing_Lists/Search<http://www.gromacs.org/Support/Mailing_Lists/Search>before posting!
> * Please don't post (un)subscribe requests to the list. Use the www
> interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists>
>



More information about the gromacs.org_gmx-users mailing list