Dear Gromacs Users, I have a simulation of a protein in Truncated Octahedron box. I want to calculate the water residence times and mean square displacements (of water) around the active site residues. We developed our own algorithm for doing the same. In earlier simulations I had cubic box and anint() function was working for the periodic boundary conditions. Now that I have truncated octahedron box, is there any function to my rescue? I searched the gromacs forum and could not find any function. Is there any way to circumvent this problem?
Sorry if this is a repost. Thanks for your time. Regards Ying-Hua
-- 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/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/mailing_lists/users.php