[gmx-users] Free energy calculation

shuai lu luai.cpu at gmail.com
Sat Apr 19 16:13:52 CEST 2008

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

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
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