Hello, I want to calculat the coordination number of solute in first solvation shell.
integration of (4*pi*r^2*g(r)) from 0 to 2.6 A(first solvation shell) If I calcualte the g_rdf for first solvation shell (till 2.6 A) and then I integrate this using g_analysis. Can I go this way. Nilesh -- 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
