mdrun_mpi.openmpi

Molecular dynamics sim, binaries for OpenMPI parallelization

Install

All systems
curl cmd.cat/mdrun_mpi.openmpi.sh
Debian Debian
apt-get install gromacs-openmpi
Ubuntu
apt-get install gromacs-openmpi
image/svg+xml Kali Linux
apt-get install gromacs-openmpi
Fedora
dnf install gromacs-openmpi
Windows (WSL2)
sudo apt-get update sudo apt-get install gromacs-openmpi
Raspbian
apt-get install gromacs-openmpi

gromacs-openmpi

Molecular dynamics sim, binaries for OpenMPI parallelization

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non- biological systems, e.g. polymers. This package contains only the core simulation engine with parallel support using the OpenMPI interface. It is suitable for nodes of a processing cluster, or for multiprocessor machines.