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: [email protected] 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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