Hi all, When calculating the average number of hbonds during a simulation, does the program g_hbond contemplate the possibility of an atom involved in two hbond? If I visualize the structures with molden, setting the same cutoff criterion for hbonding than g_hbond utilizes, I found out that some O atoms are forming two H bonds with two different hydrogen atoms at once. Other O atoms are forming just one H bond.
With g_hbond I get the same average on systems when the same O atoms are forming two hbonds and in those where they form just one. If the criterion is just a cutoff distance and angle, I guess I should have seen the differences when using g_hbond with -num, but this never happened... Any clue? -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
