Hello, I have two questions about using g_rdf:
1. Is it meaningful to calculate the radial distribution of water molecules around a single atom of a surface residue, e.g. dangling OG1 oxygen of Threonine? (Does g_rdf takes care of the protein presence and the excluded volume?) 2. How will the RDF be calculated in a heterogeneous system? For instance, if you have protein in a solvent near a solvent's crystal's surface? What is considered as the bulk density of the solvent? Whole box? Thanks. Paymon
-- 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
