Count the number of O observed near each C singly and compare the four numbers.
Mark On Nov 6, 2013 4:57 PM, "rankinb" <rank...@purdue.edu> wrote: > 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 > -- 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
