Dear Gromacs Users, Is it possible to run free energy calculations in parallel using mpirun? If not I am wondering what the fastest way to run a free energy calculation is. I am basing my free energy calculation on the tutorial by Justin Lemkul found at
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/free_energy/01_theory.html I am trying to use the Bennet Acceptance Ration method (g_bar) to get the free energy of solvation for an ionic liquid. I have tried decoupling an ion pair from the system as well as individual ions. These simulations will run locally but when I try to run them in parallel I get the error: Fatal error: There is no domain decomposition for 8 nodes that is compatible with the given box and a minimum cell size of 2.26125 nm Thank you Quintin Sheridan -- 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
