[gmx-users] free energy questions
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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