The Metadynamics package contains tools automatically configure, run, and analyse metadynamics simulations.
Metadynamics support requires PLUMED. We provide
support for version 2.5 and above. Once installed, make sure that the
plumed binary is visible in your
PATH so that it can be found by
BioSimSpace. You will also need to ensure that the PLUMED kernel is
visible, and likely need to update your
LD_LIBRARY_PATH too, e.g:
export PLUMED_KERNEL=/usr/local/lib/libplumedKernel.so export LD_LIBRARY_PATH=/usr/local/lib:$LD_LIBRARY_PATH
Auto-configure and run a metadynamics process.