[gmx-users] MCSS implemented?

[David]

On Thu, 2002-08-29 at 22:12, Paul Czodrowski wrote:
> Dear Gromacs Users,
> 
> is there any possibility to perform a MCSS (multiple copy simultaneous
> search) calculation with Gromacs? This method was introduced by Karplus in
> order to calculate functionality maps for many different funtional
> groups.
> 
> In my simple understanding the binding pocket would be filled with a
> functional group (e.g. ammonia) and after running the MCSS procedure one
> could see a distribution of the particular functional group. You repeat
> thid procedure for different groups and create with this manner a map.
> 
> Can you do this with Gromacs (I didn't find it...)?
There is nothing simple implemented. I would go for a more specialized
docking package like autodock, unless you want to build it in... It
wouldn't be that hard, and a lot faster to run probably...


> Thanks in advance,
> Paul
> 
> _____________________________________
> 
> Paul Czodrowski
> 
> Department of Molecular Pharmacology
> Biomedical Center
> Box G-B4, Brown University
> Providence, Rhode Island 02912 USA
> voice: +1 401 863 9841
> _____________________________________
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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