mdrun_mpi.openmpi
Molecular dynamics sim, binaries for OpenMPI parallelization
Install
- All systems
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curl cmd.cat/mdrun_mpi.openmpi.sh
- Debian
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apt-get install gromacs-openmpi - Ubuntu
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apt-get install gromacs-openmpi - Kali Linux
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apt-get install gromacs-openmpi - Fedora
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dnf install gromacs-openmpi - Windows (WSL2)
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sudo apt-get updatesudo apt-get install gromacs-openmpi - Raspbian
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apt-get install gromacs-openmpi - Dockerfile
- dockerfile.run/mdrun_mpi.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.