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23 lines
891 B
Text
23 lines
891 B
Text
PLUMED is an open-source, community-developed library that provides
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a wide range of different methods, which include:
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- enhanced-sampling algorithms
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- free-energy methods
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- tools to analyze the vast amounts of data produced by molecular
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dynamics (MD) simulations.
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These techniques can be used in combination with a large toolbox
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of collective variables that describe complex processes in physics,
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chemistry, material science, and biology.
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By default PLUMED is compiled in serial mode, if you want to
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enable parallel mode set one of the following variables:
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- OMP=yes, for enable OpenMP
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- MPI=yes, for enable MPI (requires mpich or openmpi)
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- HYBRID=yes, OpenMP+MPI (requires mpich or openmpi)
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For building support for python set PYTHON=yes.
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If you want to install the documentation set DOC=yes
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* Optional dependences: blas and lapack (shall improve performance)
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