套件：gromacs-openmpi（2020.5-4） [debports]
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.
其他與 gromacs-openmpi 有關的套件
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- dep: libc6.1 (>= 2.29)
- GNU C 函式庫：共用函式庫
同時作為一個虛擬套件由這些套件填實： libc6.1-udeb
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- dep: libfftw3-double3 (>= 3.3.5)
- Library for computing Fast Fourier Transforms - Double precision
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- dep: libfftw3-single3 (>= 3.3.5)
- Library for computing Fast Fourier Transforms - Single precision
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- dep: libgcc-s1 (>= 3.4)
- GCC 支援函式庫
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- dep: libgomp1 (>= 4.9)
- GCC OpenMP (GOMP) support library
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- dep: libhwloc15 (>= 2.4.1~rc3+dfsg)
- Hierarchical view of the machine - shared libs
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- dep: libopenmpi3 (>= 4.1.0)
- high performance message passing library -- shared library
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- dep: libstdc++6 (>= 6)
- GNU Standard C++ Library v3
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- dep: openmpi-bin (>= 1.2.3)
- high performance message passing library -- binaries
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- dep: zlib1g (>= 1:1.2.0)
- 壓縮函式庫 - 跑程式時用(runtime)
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- rec: gromacs
- Molecular dynamics simulator, with building and analysis tools
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- sug: gromacs-data
- GROMACS molecular dynamics sim, data and documentation