[gmx-users] Re: gmx-users Dipole

David van der Spoel spoel at xray.bmc.uu.se
Sun Nov 27 15:36:35 CET 2011

On 11/27/11 3:26 PM, Dr. Vitaly V. Chaban wrote:
>> Dear All,
>> Is there a way to let GROMACS to calculate and write the total dipole moment on-the-fly?
>> I realize that g_dipoles can be used to calculate the total dipole moment using a stored trajectory. However, for a large system it is not very feasible to write the trajectory at a frequency good enough for spectra analysis.
>> Thanks.
> I don't think such way exists, unless you insert the dipole
> calculation subroutine into the main code. All gromacs analysis tools
> imply postprocessing of the generated trajectories. In certain cases
> (e.g. when velocities or forces should be analyzed), this is not
> perfect, of course.
This is  stored in the energy file still, but THE NUMBERS ARE INCORRECT 
since gromacs 4.0.
See http://redmine.gromacs.org/issues/620

David van der Spoel, PhD, Professor of Biology
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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