[gmx-users] free energy questions

Erik Lindahl lindahl at cbr.su.se
Wed Jun 28 20:21:27 CEST 2006

>> 2) Should I extract dv/dl values from my .edr file to get dG? Can  
>> I use dgdl.xvg
>> file? It is trivial but I am confused about this procedure.

dgdl.xvg contains instantaneous values from the timesteps it is  
writing. No more, no less.

If you have a noisy signal, it might be better to use the energy file  
in some cases, since the average value reported by g_energy is  
actually using data from every single step, even if you are only  
writing the energy file e.g. every 1000 steps.



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