Anna Marabotti skrev:
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] <mailto:[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"
Look for "freeze groups".
--
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4537 fax: +46 18 511 755
[email protected] http://folding.bmc.uu.se/
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