Hi, For a while I've been looking for a way to include a rigid (macromolecular) structure and a flexible (small-protein) structure in a single system and have not had much success.
I looked for a way to apply a different set of constraints to each structure, but couldn't find one. I looked into modifying the topology file, but the only method I could find was to artificially increase the mass of every atom in the rigid structure and this does not save any computing time. Does anyone know how I can fix the relative co-ordinates of one structure and only calculate the MD of another? Any constructive criticism (even if to inform me that I'm doing something ridiculous) is very gratefully received. Kind regards, Luke -- 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
