[gmx-users] Re: gmx-users Digest, Vol 91, Issue 191

[Dr. Vitaly V. Chaban]

>
> 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.

-- 
Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
Univ. Rochester, Rochester, New York 14627-0216
THE UNITED STATES OF AMERICA