[gmx-users] Protein Dipole moment
David van der Spoel
spoel at xray.bmc.uu.se
Tue Mar 6 19:06:47 CET 2007
Georgios Patargias wrote:
> Thanks for your reply Qiao! I was wondering what is the origin
> that the g_dipoles uses if not the com?
although it would be straight forward to implement, of course the dipole
remains origin dependent.
> Would it make any sense to generate a trajectory with the protein
> fitted to the Calphas before we calculate the dipole moment?
no, because then you get rid of all the charges making up the dipoles.
> Dr. George Patargias
> Polymer IRC Group
> University of Leeds
> Leeds, LS2 9JT, UK
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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