[gmx-users] MCSS implemented?

[Paul Czodrowski]

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...)?

Thanks in advance,
Paul

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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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