[gmx-users] g_analylse and g_energy give different average value

Mark Abraham 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.

Mark



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