[gmx-users] Free energy calculation

[shuai lu]

Hello everyone,

Here i want to caculate the binding free energy between an ligand and its
receptor. Should I set free_energy as "yes" in Free Energy Perturbation Part

or use g_lie by doing  recepto-ligand-solvate md and ligand-solvate md
separately?

If run a md by set free_energy as "yes", how shoud i get free energy, just
by g_energy alone or with some special parameter?
For anther method, can the energy calculated by  g_lie programme be thought
as binding free energy?

Thank you!

-- 
Lu Shuai
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080419/38a686b2/attachment.html>