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. Mark _______________________________________________ gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
