[gmx-users] topology file for thermodynamic integration

Hiromichi Tsurui tsurui at med.juntendo.ac.jp
Wed Oct 26 04:13:00 CEST 2005

Hi, all of Gromacs users;
I would like to calculate binding free-energy of protein and peptide, or 
difference of that between wild type and mutation-containing one. I am going 
to use thermodynamic integration method. Could anyone let me know a good 
tutorial ? I want to know especially how to describe topology files.

Thank you.

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