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Shirts MR and Chodera JD. Statistically optimal analysis of samples from multiple equilibrium states. J. Chem. Phys. 129:124105 (2008)    View

Analyze data from multiple equilibrium simulations at different thermodynamic states

License: pyMBAR

pymbar has migrated to GitHub:


pymbar-1.0d available - critical bugfix

Nov 30, 2008

A 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.

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pymbar has migrated to GitHub:

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