[gmx-users] MD localized in the active site

Anna Marabotti anna.marabotti at isa.cnr.it
Wed Mar 17 16:21:29 CET 2010

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 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
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