i see the instructions on the web: Installing Download and unpack the binary package for the respective OS and architecture. Copy the content of the package to your normal Gromacs installation directory (or to a custom location). Note that the distributed Gromacs-GPU packages do not contain the entire set of tools and utilities included in a full Gromacs installation. Therefore, it is recommended to have a ≥v4.5 standard Gromacs installation along the GPU accelerated one. Add the openmm/lib directory to your library path, e.g. in bash: export LD_LIBRARY_PATH=path_to_gromacs/openmm/lib:$LD_LIBRARY_PATH If there are other OpenMM versions installed, make sure that the supplied libraries have preference when running mdrun-gpu. Also, make sure that the CUDA libraries installed match the version of CUDA with which Gromacs-GPU is compiled. Set the OPENMM_PLUGIN_DIR environment variable to contain the path to the openmm/lib/plugins directory, e.g. in bash: export OPENMM_PLUGIN_DIR=path_to_gromacs/openmm/lib/plugins At this point, running the command path_to_gromacs/bin/mdrun-gpu -h should display the standard mdrun help which means that the binary runs and all the necessary libraries are accessible.
and download the gromacs-4.5.5.tar.gz on the http://www.gromacs.org/Downloads, and then unpack it, but i not find the file openmm! how can i do, if i want to install gromacs-4.5.5 with the gpu on the linux ?thanks! Bo Du Department of Polymer Science and Engineering, School of Chemical Engineering and technology, Tianjin University, Weijin Road 92, Nankai District 300072, Tianjin City P. R. China Tel/Fax: +86-22-27404303 E-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
