Dear gmx-users, I would like to simulate the conformational behaviour of a peptide covalently anchored to a rigid support with its N- and C-ter. I'm not interested in simulating the support, so I wonder if there is a way to simulate the peptide with its N- and C-ter fixed. Could freezegrps work for this? Otherwise (or in addition) could I fix the peptide on one side of the simulation box, in order to avoid the fluctuation of the peptide into the solvent? Finally, do I have to add special constraints/restraints to my molecule? Any suggestion will be appreciated, many thanks in advance Anna ____________________________________________________ Anna Marabotti, Ph.D. Laboratory of Bioinformatics and Computational Biology Institute of Food Science, CNR Via Roma, 64 83100 Avellino (Italy) Phone: +39 0825 299651 Fax: +39 0825 781585 Email: anna.marabo...@isa.cnr.it Skype account: annam1972 Web page: http://bioinformatica.isa.cnr.it/anna/anna.htm "When a man with a gun meets a man with a pen, the man with a gun is a dead man" (Roberto Benigni, about Roberto Saviano)
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