uwham.phi | R Documentation |
This function implements UWHAM for estimating expectations for multiple distributions (such as multiple generalized ensembles) as described in Tan et al. (2012).
uwham.phi(phi, state, out.uwham, fisher = TRUE)
phi |
A vector of function (or observable) values on the pooled sample. |
state |
A vector of indices between |
out.uwham |
The output of |
fisher |
Logical; if |
The implementation is directly based on Tan et al. (2012). See the details for uwham
.
phi |
The vector of estimated expectations. |
phi.v |
The vector of estimated variances for |
phi.V |
The variance-covariance matrix for |
Tan, Z., Gallicchio, E., Lapelosa, M., and Levy, R.M. (2012) "Theory of binless multi-state free energy estimation with applications to protein-ligand binding," Journal of Chemical Physics, 136, 144102.
#See the examples for uwham().
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