BioSimSpace.Metadynamics¶
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
To use PLUMED you will also have to patch an appropriate molecular dynamics engine, following the instructions here. At present we only support metadynamics simulations using GROMACS.
Functions¶
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List the supported metadynamics engines. |
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Auto-configure and run a metadynamics process. |
Classes¶
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