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

Sandeep Somani ssomani at bii.a-star.edu.sg
Thu Jul 21 13:13:27 CEST 2005

Hi All

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

Reseach Associate
Computational Biology Group
Bioinformatics Institute


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20050721/f489d42a/attachment.html>

More information about the gromacs.org_gmx-users mailing list