[gmx-users] g_lie query

Anirban Ghosh reach.anirban.ghosh at gmail.com
Fri Jul 16 14:37:40 CEST 2010


I have run a protein + ligand (dopamine) simulation. Now I want to calculate
the free energy of binding using g_lie. But g_lie asks for two values: Elj
and Eqq. How or from where can I get these values for my ligand? Also, do I
need to run a simulation with only the ligand? And, is there any other way
(like MMGBSA in Amber) to calculate the free energy for my simulation? Any
suggestion is welcome.
Thanks a lot in advance.


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