Hi all, I would like to calculate the number of water molecules around any of the methyl carbon atoms of tert-butyl alcohol. Currently, I have defined an index group containing all three of the methyl carbon atoms and used trjorder -nshell to calculate the number of oxygen atoms within a specified cutoff distance of this index group. What I am trying to figure out is whether this method results in the number of oxygen atoms around any single methyl carbon or all methyl carbon atoms. Does anyone have any insights regarding this problem? If the described method does not calculate the number of oxygen atoms around all of the methyl carbon atoms, is there a way to do so, without overcounting?
Thanks, Blake PhD Candidate Purdue University Ben-Amotz Lab -- View this message in context: http://gromacs.5086.x6.nabble.com/Number-of-water-molecules-around-any-methyl-carbon-tp5012297.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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
