Dear Gmx Users, My system consists of Protein attached to the surface (water solution) I am trying to calculate equilibrium distance - dependent (from my surface) distributions of residues (e.g. polar) in my system collected in the mass fraction. So in this case I am interested in only one coordinate (X) which perpendicular to my surface. I assume to use just last 5-10 ns (out of 100ns) as an equilibrium.
Is there any way to use g_rdf for this purpose? Or shall I use g_dist, calculate distances of each residue (e.g. from polar residues) for last 5-10 ns, take X coordinate, average it over time and multiply by its mass? Do you have any suggestions? Thank you, Steven
-- 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
