Greeting I'm working on a MD of a ligand-protein complex during 40 ns i want to analyses ligand-protein interaction hydrogen bonds
My first question : Should i analyses a minimized frame from clustering of the trajectory or should i analyses hydrogen bond occupancy over trajectory ? My second question : Is it more correct if i do my analysis over the equilibrated phase of MD (based on RMSD, radius of gyration , etc ...) for example the last 10 ns, than doing it over the whole trajectory (40 ns) ?. thanks -- 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