Hello All We have tried to calculate the slab averaged charge density by adding up all the partial charges and dividing the sum by the slab volume. The charge density profile along the z axis for a single snapshot of a trajectory with our method was compared with the profile obtained from the g_potential tool. The results from two different methods did not match with small number of slabs (~20). Are some other adjustments made before calculating the charge density in g_potential tool?
Thank you in advance Sunjoo _______________________________________________ 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
