Dear gromacs users, I have following question:
With the use of the g_dipoles tool I have analysed the average dipole moment using following command: g_dipoles -f *.trr -s *.tpr -n *.ndx -av average.xvg I think the option -av calculates the average of the dipole moment of the system I have chosen. Following output is given: x1 = time (ps) y1 = y2 = ^2 y3 = - ^2 ... I have taken the root of y2 (y2^(1/2)) to get and plotted that against x1. Mtot.xvg corresponds to the following quantities: x1 = time (ps) y1 = M_x y2 = M_y y3 = M_z y4 = M_tot I plotted M_tot against time and calculated the average by using g_analyze. Now I have following problem: My average value from g_analyze is not equal to the value of which I received from g_dipoles. The difference between the two values is at about 20 Debye. Could you tell me the reason why there exists a difference? Does g_dipoles calculate the average in another way than g_analyze? Thank you for your kind answer in advance. 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
