[gmx-users] puzzled about hydration free energy of Toluene

Mark Abraham Mark.Abraham at anu.edu.au
Tue Sep 1 19:47:09 CEST 2009

Jinyao Wang wrote:
> Hello,
>      I am performing a calculation about Solvation free energy according to a brief tutorial on hydration free energy of Toluene. 
>  I have some puzzled about it. In hydration of Toluene, the simulated system may be 1 Toluene and 512 water, but in vacuo, I don't know how many Toluene should be in the simulated system.

Solvation free energy is measured in kJ/mol. i.e. it's the work done in
solvating a mole of the species. So calculate it for a single molecule,
and invoke Avogadro.


More information about the gromacs.org_gmx-users mailing list