Gromacs
2019
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Implements the "accelerated weight histogram" sampling method.
This class provides the interface between the AWH module and other modules using it. Currently AWH can only act on COM pull reaction coordinates, but this can easily be extended to other types of reaction coordinates.
Files | |
file | awh.h |
Declares the Awh class. | |
file | read-params.h |
Declares functions needed for reading, initializing and setting the AWH parameter data types. | |