Dear Gromacs users, I have following question which regards to the g_dipoles tool. In order to get information about the total dipole moment of my protein I wrote following command:
g_dipoles -f *.trr -s *.tpr -n *.ndx -o Mtot.xvg -a average.xvg When I looked at the default options, the Z-axis is chosen to be the normal of the computational box. This is defined by the option -axis. I changed that option in order to test to the Y-axis and obtained a totally different result for my total dipole moment. But as far as I know the total dipole moment should not depend on any axis. Could you tell me what this normal-vector(?) means? Isn't the total dipole moment defined as: mu_tot = (mu_x^2 + mu_y^2 + mu_z^2)^(1/2) ? What is the normal of the computational box good for? Thank you in advance for your kind answer. Best regards, Emanuel Peter -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
