Dear all,
I'm performing a dynamic of a metal ion in a box consisting of a solvent, where the metal is coordinated by six solvent molecules. I'm writing here because I want to reduce the trajectory including the intire box to a trajectory containing only the first coordination shell of the metal, e.g. say to the system "consider a sphere of 8 Angstroms radius from the metal and pick up any residue which has a least one atom inside this sphere". In addition, it would be nice to perform a sort of "dynamic selection", e.g. if one residue exits and another one enters the sphere I want the selection to keep the first one and then the second. Is this possible with Gromacs or do I need to use other tools? I've tryed to understand if this was possible with trjconv or gmx select, but I think they're not the right utilities and I couldn't find anyone with this problem in a web research. I would be gratefull if you can help me. Thank you in advance for your answer. Kind regards, Matteo Busato -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
