Package: gromacs-openmpi (4.0.7-1) [universe]
Links for gromacs-openmpi
Download Source Package gromacs:
Original Maintainers (usually from Debian):
- Debichem Team (Mail Archive)
- Nicholas Breen
It should generally not be necessary for users to contact the original maintainer.
- Homepage [www.gromacs.org]
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.
Other Packages Related to gromacs-openmpi
- dep: libfftw3-3
- library for computing Fast Fourier Transforms
- dep: libopenmpi1.3
- high performance message passing library -- shared library
- dep: openmpi-bin (>= 1.2.3)
- high performance message passing library -- binaries
- rec: gromacs
- Molecular dynamics simulator, with building and analysis tools
- sug: gromacs-data
- GROMACS molecular dynamics sim, data and documentation