Module: wham

Description	Usage
an implementation of the binless wham technique
Authors: Gareth Tribello

Details

This module is used when you have run $N$ trajectories each of which was computed by integrating a different biased Hamiltonian. The binless WHAM that is implemented in this modules actions can be used to extract the probability of observing the set of configurations during the $N$ trajectories. You can then use this information to construct the distribution that would have been observed in an unbiased simulation.

Actions

The following actions are part of this module

Tags

REWEIGHTING

REWEIGHTING: actions for computing weights that can be used when calculating the unbiased distribution

Name	Description	Tags
WHAM	Calculate the weights for configurations using the weighted histogram analysis method.	REWEIGHTING
WHAM_HISTOGRAM	This can be used to output the a histogram using the weighted histogram technique	REWEIGHTING
WHAM_WEIGHTS	Calculate and output weights for configurations using the weighted histogram analysis method.	REWEIGHTING

References

More information about this module is available in the following articles:

• G. Bussi, G. A. Tribello, "Analyzing and Biasing Simulations with PLUMED" in Biomolecular Simulations (Springer New York, 2019; http://dx.doi.org/10.1007/978-1-4939-9608-7_21), pp. 529–578