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author | 2022-12-09 00:32:03 +0000 | |
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committer | 2022-12-10 07:43:13 +0700 | |
commit | cffa5dcb8242d200dc2b01d5827899c3758659ec (patch) | |
tree | 64e912ff52c655b1d9b4190af88fa42fe1db9e9f /libraries/PLUMED/README | |
parent | d17695aaf683123c82ce4516255a7007329587ce (diff) | |
download | slackbuilds-cffa5dcb8242d200dc2b01d5827899c3758659ec.tar.gz slackbuilds-cffa5dcb8242d200dc2b01d5827899c3758659ec.tar.xz |
libraries/PLUMED: Added (PLUgin for MolEcular Dynamics)
Signed-off-by: Willy Sudiarto Raharjo <willysr@slackbuilds.org>
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) |