With reference to my earlier query, I would like to add that when I use g_select, it gives me an average of 9-10 solute molecules around reference protein while when I use g_trjorder , I get 20-23 molecules on an average.
Why are the number of molecules different in both cases ? Which should be considered if I want to use these values for calculation of preferential interaction coefficient? ---------- Forwarded message --------- From: Apramita Chand <apramita.ch...@gmail.com> Date: Thu, Jun 7, 2018, 3:42 PM Subject: g_select or g_trjorder To: <gmx-us...@gromacs.org> Dear All, I want to evaluate the preferential interaction coefficient and according to the equation given in the literature, I want the number of water and cosolute molecules (nw, nx) for local and bulk regions specified by a particular cut-off distance from the protein. There are two options that I have; using g_select or g_trjorder. Which of the two is more suitable for calculation of the preferential interaction coefficient? Yours sincerely, Apramita -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
