[gmx-users] how to obtain binding energy

[mohsen ramezanpour]

Dear Shahab

You need to do one of the following methods;
1-Umbrella Sampling  and computing PMF curve
2-Thermodynamic Integration

Please read some tutorials by Dr.Justin ,
It can be very useful

Be success

On Tue, May 17, 2011 at 3:08 PM, shahab shariati
<shahab.shariati at gmail.com>wrote:

> Dear gromacs users
>
>
> my simulation system is protein-ligand.
>
> I did 3 simulations. protein only, ligand only and protein-ligand complex.
>
> I want to know how to obtain binding energy between protein and ligand by
> MD simulation using gromacs.
>
>
> any help will highly appreciated.
>
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at
> 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110517/b83a5a42/attachment.html>