Dear all, Would some one please explain how the dipole momentum is calculated in the GMX interface? For the quantum part, is the calculation the same as that in CPMD, i.e., based on Wannier function if used?
Thank you so much for your consideration. Best regards, Yun-an Yan _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
