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by Sai Ramadugu
Mon Mar 04, 2013 12:13 pm
Forum: A Python implementation of the multistate Bennett acceptance ratio (MBAR)
Topic: pymbar not working!
Replies: 0
Views: 459

pymbar not working!

Dear PyMBAR users, I ran free energy calculations using gromacs-4.5.5 and the dhdl.xvg file consists of time and dVpot/dl values. When I am running achemical-gromacs.py, I get the following error: "raise ParameterException('Sample covariance sigma_AB^2 = 0 -- cannot compute statistical inefficiency'...