[gmx-users] g_analylse and g_energy give different average value
Mark.Abraham at anu.edu.au
Wed Mar 11 06:23:23 CET 2009
Li Jianguo wrote:
> Hi all,
> When I'm calculating the free energy by TI method and getting the
> average value of dv/dlamda, the two commands of g_analylse and g_energy
> give different average values, -0.0033 from g_energy and -0.049 from
> g_analyse. Which one should I follow? Anyone encounter the same problem?
I suspect you'll need to describe your two methods in much more detail
to get helpful feedback.
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