[gmx-users] ligand drifting

[Nuno R. L. Ferreira]

----- Original Message ----- 
From: "A. A. Jeyaprakash" <jprakash at mbu.iisc.ernet.in>
To: <gmx-users at gromacs.org>
Sent: Tuesday, July 13, 2004 5:38 PM
Subject: [gmx-users] ligand drifting


> Dear gromacs users,
>        My ligand is drifting away from the binding-site of the protein
> during the dynamics. How one can avoid this situation? Is there a way to
> fix any one of the ligand atom?

Perhaps, the ligand is not well docked to the binding site?

You could fix the ligand by using for example distance restraints.

>
> Thanks in advance,
>
> regards,
> Jeyaprakash
>
>
> -- 
>
****************************************************************************
**
> A. Arockia Jeyaprakash,
> Research Associate, Molecular Biophysics Unit,Indian Institute of Science,
> Bangalore-560 012 INDIA
> Ph: +91-80-22932389 Fax:+91-80-23600535
>
****************************************************************************
**
>
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
>
>