Gromacs installations at NSC


Directory list:

VersionDescription
4.5.5 GROMACS 4.5.5
4.6.1 GROMACS 4.6.1
4.6.3 GROMACS 4.6.3

Level of support

Tier 3 NSC will not be able to help you much with this program, either because we lack the in-house experience, or because it is a test installation. In general, these types of installations are untested, and will not be updated unless you send a request to NSC.

Please see the page describing our software support categories for more information.
You can also contact support@nsc.liu.se for further information.

Naming scheme for binaries

In installations where there is no suffix on the binary of the types listed below, the binary is an MPI parallel, single precision version.

_s = Single precision version _d = Double precision version _mpi_s = MPI parallel version, single precision _mpi_d = MPI parallel version, double precision

How to run

Load the gromacs module corresponding to the version you want to use, e.g

module load gromacs/4.5.5-i1214

Then launch the desired binary. For MPI binaries, use “mpprun”, e.g

mpprun /path/to/mdrun_mpi_d

…or to use whatever version is in $PATH:

mpprun $(type -p mdrun_mpi_d)