Dear Gromacs users! Commonly I analyze my MD trajectories by means of covariance analysis (projections onto some PC made by g_anaiegn).
>From that projections I've often observe several highly populated basins corresponded to the most populated regions of the collective space where the system spend most time. Besides there are some narrow regions beetwen that basins which must correspond to the transition (unstable) state. Now I'd like to "catch" conformers from my md trajectory corresponded to that "transition state" (simple to extract it from my trajectory in the pdb files). How I could define the exact time step or frame number of the specified regions on the PCA projections ? Thanks for help, James -- 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
