[gmx-users] Free Energy - units in dgdl.xvg
ssomani at bii.a-star.edu.sg
Thu Jul 21 13:13:27 CEST 2005
I have a question regarding slow-growth free energy simulations using
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 ?
ps: am using gmx3.2.1
Computational Biology Group
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