4. Installing OpenMM Plumed plugin

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Toni G edited this page Nov 5, 2021 · 10 revisions

This plugin is not in conda-forge yet. Therefore, we need to build it. (work in progress, errors likely)

See https://github.com/openmm/openmm-plumed

module add cmake

git clone https://github.com/openmm/openmm-plumed
cd openmm-plumed
mkdir build
cd build

cmake .. -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX -DOPENMM_DIR=$CONDA_PREFIX -DPLUMED_INCLUDE_DIR=$CONDA_PREFIX/include/plumed

make install
make PythonInstall

To test

cd ../python/tests
python TestPlumedForce.py