[gmx-users] Protein Dipole moment

Georgios Patargias G.N.Patargias at leeds.ac.uk
Tue Mar 6 20:07:32 CET 2007

Thank you very much for your reply David.

Dr. George Patargias
Polymer IRC Group
University of Leeds
Leeds, LS2 9JT, UK

-----Original Message-----
From: gmx-users-bounces at gromacs.org 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 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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