Shirts MR and Chodera JD. Statistically optimal analysis of samples from multiple equilibrium states. J. Chem. Phys. 129:124105
(2008) View
License: pyMBAR
Analyze data from multiple equilibrium simulations at different thermodynamic states
pymbar has migrated to GitHub:
https://github.com/choderalab/pymbar
News
pymbar-1.0d available - critical bugfix
Nov 30, 2008A new version of pyMBAR (1.0d) is available.. This version contains a critical bugfix in the pseudoinverse calculation subroutine where the *transpose* of the pseudoinverse was returned instead of the pseudoinverse.