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')"
Any suggestions will be helpful.
Thanks
Sai