Hey there, after working through the helpful tutorials about QM/MM I now ran into a problem when it comes to run ORCA/GROMACS in parallel and I could not find anything about this in the mailing list or on the gromacs page. I can run GROMACS or ORCA in parallel and QM/MM on a single core, but not in parallel using OpenMPI. My machine complains about openmpi as soon as I try to run QM/MM, but it doesn't complain when running a MD simulation in parallel.
As a first step, could someone provide an example of how to do a parallel QM/MM run or share some experience? Cheers, Micha ----------------------------------------- Micha BA Kunze PhD Student Institute of Structural and Molecular Biology Division of Biosciences University College London Gower Steet London, WC1E 6BT UK Mail: [email protected] -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
