Freezing fixes atoms in place in at least 1 dimension. If one fixes atoms in place in all 3 dimensions, can they still rotate? In particular, if one fixes the oxygen atoms of water in place, can the hydrogens still rotate? And how does making hydrogens into virtual sites affect this? Is the case different for fixing atoms in 2 dimensions or 1 dimension? I am considering putting several layers of water around a protein (for homology modeling) with the outermost layer(s) being frozen in position, but would prefer to allow said layer(s) to rotate if necessary (e.g., to optimize h-bonding), at least for layers other than the _very_ outermost one.
Thanks, -Allen -- Allen Smith http://cesario.rutgers.edu/easmith/ February 1, 2003 Space Shuttle Columbia Ad Astra Per Aspera To The Stars Through Asperity _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php