[gmx-users] binding free energy

有盼 缪 youpan20032003 at yahoo.com.cn
Mon Dec 29 16:02:12 CET 2008

Dear all,
How should I use GROMACS to get the binding free energy of a ligand--protein complex?
and what the binding free energy may be, absolute binding free energy or  relative binding free energy?
The last question is :When I finished the molecular dynamics simulation with GROMACS, how can I get the absolute binding free energy?
Waiting for your help,
Thank you very much!

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