Den 2018-03-06 kl. 08:46, skrev dina dusti:
Dear Gromacs users
I have one question about obtaining of Gibbs free energy. I have one
micellization system in NPT ensamble. Can I obtain the Gibbs free energy by
G=H-TS? When H is obtained from g_energy and selection of enthalpy and S is
obtained from g_covar+g_anaeig.May I ask you to guide me, Please?
Dina
You can not get absolute entropies from gmx covar and anaeig. In theory
you could try to estimate the entropy in the micellar state and in the
state with dissolved lipids, but since the latter is not an equilibrium
state you will not get anything quantitative.
A better way to estimate the DH and DS components is to pull out one
lipid from the equilibrium micelle at different temperatures and then
compute DH from the Van't Hoff equation.
https://en.wikipedia.org/wiki/Van_%27t_Hoff_equation
--
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se
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