GROMACS¶

GROMACS is a versatile package to perform molecular dynamics.

2021.2¶

Installation path (NBD cluster):

/shared/work/NBD_Utilities/GROMACS/gromacs-2021.2

Dependencies:

module load intel-oneapi/2021.1.0 intel imkl
export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so

2019.6 (patched with plumed 2.7.1)¶

Documentation for this version

Installation path (NBD cluster):

/shared/work/NBD_Utilities/GROMACS/gromacs-2019.6

Dependencies:

module load intel-oneapi
export LD_LIBRARY_PATH=/shared/work/NBD_Utilities/PLUMED/plumed-2.7.1_impi/lib:$LD_LIBRARY_PATH
export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so