Hi-- This sounds a bit offtopic, but it's related to a project that would probably be built off of PyMOL. Does anyone have any experience with protein dynamics software that runs on clusters and performs energy minimization? I've seen all sorts of pure MD packages that run on clusters (GROMACS, NAMD, etc.) but all I want to do is adiabatic mapping. None of these programs seem to be designed for this. I've been using CNS for everything and as far as I know this does not come in an MPI-based flavor. I've seen reference to an MPI version of CHARMm, but I'm not sure how to get ahold of it (we have a Harvard CHARMm license, at least).
thanks, Nat ---------------------------------------------------------------------------- Nathaniel Echols Programmer n...@bioinfo.mbb.yale.edu Gerstein Lab 203-589-6765 Yale University ----------------------------------------------------------------------------
