On Mon, Apr 8, 2013 at 8:58 PM, 陈照云 <chenzhaoyu...@gmail.com> wrote:
> Hi! > I want to improve my mdrun performance with k20.But there is something > wrong. > My gromacs version is 4.6.1. My openmm version is 5.0.1. The wrong > message is "include could not find load file: ../contrib/BuildMdrunOpenMM" > Can the openmm version match k20? > OpenMM is barely supported, and probably doesn't even build right in version 4.6.1. Note that OpenMM was only needed in the 4.5.x series for GPU-compatible implicit solvent calculations. Version 4.6 introduced native GPU support for explicit-solvent simulations. You still need OpenMM for implicit-solvent simulations, but I would be very surprised if it even built. There is some work going on in the development branch to fix OpenMM support, but in the long run, it will be completely dropped in favor of native Gromacs code. -Justin -- ======================================== Justin A. Lemkul, Ph.D. Research Scientist Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- 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
