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Diffstat (limited to 'libraries/PLUMED/README')
| -rw-r--r-- | libraries/PLUMED/README | 23 |
1 files changed, 23 insertions, 0 deletions
diff --git a/libraries/PLUMED/README b/libraries/PLUMED/README new file mode 100644 index 0000000000..bb9322ced6 --- /dev/null +++ b/libraries/PLUMED/README @@ -0,0 +1,23 @@ + PLUMED is an open-source, community-developed library that provides +a wide range of different methods, which include: + - enhanced-sampling algorithms + - free-energy methods + - tools to analyze the vast amounts of data produced by molecular + dynamics (MD) simulations. + + These techniques can be used in combination with a large toolbox +of collective variables that describe complex processes in physics, +chemistry, material science, and biology. + + + By default PLUMED is compiled in serial mode, if you want to +enable parallel mode set one of the following variables: + - OMP=yes, for enable OpenMP + - MPI=yes, for enable MPI (requires mpich or openmpi) + - HYBRID=yes, OpenMP+MPI (requires mpich or openmpi) + + For building support for python set PYTHON=yes. + +If you want to install the documentation set DOC=yes + + * Optional dependences: blas and lapack (shall improve performance) |