[AMBER] binding energy decomposition

From: Jacopo Sgrignani <sgrigna.gmail.com>
Date: Thu, 2 Feb 2017 21:44:37 +0100

Dear colleagues
I'm trying to calculate the contribution of single amino acid to
the total binding free energy.
I'm using this input file:

Per-residue GB and PB decomposition


   endframe=500, ligand_mask=":497", verbose=1, interval=100,



  igb=5, saltcon=0.100,



  idecomp=1, print_res="1-497"



However the generated file is strange because the main contribution is
given by the ligand.... Thus I deduced that I'm not probably

calculating an interaction energy decomposition but something else.

 Can you help me?

Thanks a lot

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Received on Thu Feb 02 2017 - 13:00:02 PST
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