- The GROMACS server provides two interfaces allowing the user to start runs from either a structure file or from a binary run input file.
- Gromacs software supports 3 file formats. Below is a table that contains detailed information about those file types.
- Log in to the nodes of the job (jobsh nXXX) and check pinning with hwloc-ps -t and resource utilisation. GPU-enabled GROMACS installations at NSC.
- Use of GROMACS on RCC Resources#. GROMACS is one of the computational chemistry programs available on the HPC cluster.
- GROMACS is a very fast molecular dynamics code, which comes with lots of features like PME, a variety of cut-offs, non-equilibrium MD and more.
- On Blue Waters, GROMACS can be built under GNU programming environment. See GROMACS manual for additional insallation instructions.
- If the configuration file is edited then one can force a rereading of the new config file with gromacs.config.get_configuration()
- Download gromacs linux packages for Debian, Fedora, FreeBSD, Mageia, NetBSD, Red Hat Enterprise Linux, Solus, Ubuntu, openSUSE.
- Here is an example script to run GROMACS in the RM partition. You can also find this script in the /opt/packages/examples/gromacs/RM directory on Bridges-2.