[gmx-users] Free Energy - units in dgdl.xvg

[Sandeep Somani]

Hi All

I have a question regarding slow-growth free energy simulations using
gmx.
I understand dgdl.xvg generated is the dG/dlambda-vs-lambda plot and
integrating it wrt lambda shoud give the required deltaG.

Am wondering why the unit of dG/dl in the generated dgdl.xvg file is "
kJ/mol/nm^2/lambda " instead of " kJ/mol/lambda " ?

Does the integrated value need to be multiplied by another factor to get
the final deltaG ?

Thnx!
Sandeep

ps: am using gmx3.2.1

---
Reseach Associate
Computational Biology Group
Bioinformatics Institute
Singapore

http://www.bii.a-star.edu.sg/~ssomani/ 

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