[gmx-users] MD localized in the active site

[Anna Marabotti]

Dear gmx-users,
I'd like to perform a molecular dynamics simulation on a protein-ligand
complex, in such a way that only residues belonging to the active site can
move, whereas the rest of the protein is kept fixed. I searched for some
information about how to do it with GROMACS, but I didn't find anything. 
Could anybody give me some suggestions about this subject, please?
Many thanks in advance and regards.
Anna
__________________________________________________________________
Anna Marabotti, Ph.D.
Laboratory of Bioinformatics and Computational Biology
Institute of Food Science - CNR
Via Roma, 64
83100 Avellino
Phone: +39 0825 299651
Fax: +39 0825 781585
E-mail: amarabotti at isa.cnr.it
Skype account: annam1972
Web site: http://bioinformatica.isa.cnr.it/anna/anna.htm
 
"If you think you're too small to make a change, try sleeping with a
mosquito"
 
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