Thank you very much for your reply David. George Dr. George Patargias Polymer IRC Group University of Leeds Leeds, LS2 9JT, UK
-----Original Message----- From: [EMAIL PROTECTED] on behalf of David van der Spoel Sent: Tue 3/6/2007 6:06 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Protein Dipole moment Georgios Patargias wrote: > Thanks for your reply Qiao! I was wondering what is the origin > that the g_dipoles uses if not the com? the origin. 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. ________________________________________________________________________ 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 [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
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