[gmx-users] Reg: MDS of docked comples

[Kukol, Andreas]

I recall that somewhere on the Gromacs website is the Drug-Enzyme tutorial by Kerrigan. That is what you are looking for.

Andreas

> -----Original Message-----
> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
> On Behalf Of Rohit Farmer
> Sent: 16 February 2010 08:33
> To: gmx-users at gromacs.org
> Subject: [gmx-users] Reg: MDS of docked comples
>
> Hi there ... i am new to GROMACS ... however i am able to do mds of
> simple protein structures under default configurations ... now i want
> to simulate docked complexes .. the docking is done using autodock
> .... in order to see the hydrogen bond variations between the ligand
> and the active site lining residues.... but for this i don't have any
> protocol ... therefore if anyone can suggest me a standard protocol
> for simulating docked compexes along with the mdp files ... then
> please do suggest ...
>
>
> Regards
>
> Rohit
>
> --
> Rohit Farmer
> M.Tech Bioinformatics
> Department of Computational Biology and Bioinformatics
> Jacob School of Biengineering and Biotechnology
> Sam Higginbottom Institute of Agriculture, Technology and Sciences
> (Formerly known as Allahabad Agricultural Institute - Deemed University)
> Allahabad, UP, INDIA - 211 007
> Ph. No. 9839845093, 9415261403
> e-Mail rohit.farmer at gmail.com
> Blog http://rohitsspace.blogspot.com
> --
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