[gmx-users] calculate the interaction energy between different parts of protein

Mark Abraham Mark.Abraham at anu.edu.au
Fri Sep 22 05:41:07 CEST 2006

M. Yan wrote:
> Hi dear friends,
> I want to analyze the interaction energy between two parts of protein, 
> for instance, residue 57-62 and residue 104-109. g_energy does not work 
> because the file ener.edr did not record this items. How to calculate 
> it from the trajectory file?

Define appropriate energy groups, then use mdrun -rerun.


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