> > 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 -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! 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/Support/Mailing_Lists
