Greetings all,

Can I easily obtain the potential energy for a energy group rather than the 
whole simulation cell? Does it make any sense to do so?
I am simulating protein ligand complexes and have observed movement in some 
cases. When I analyse the interaction energy sum of LJ and columbic of LIG-rest 
(or Lig-Protein + Lig-rest) I get very flat energy plots with no significant 
differences between the runs where movement occurs and runs where it does not.
I am wondering if there are some energy terms I have not accounted for that may 
explain the differences and thought potential energy may be one. However any 
changes in ligand potential energy are going to be dwarfed by protein and water 
changes.

Have fun,
Tom

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