[gmx-users] how to calculate per-atom energies

Silvia Crivelli SNCrivelli at ucdavis.edu
Sat Nov 13 19:58:52 CET 2010


When I run energy minimization, I'd like to obtain the energy per atom  
in addition to the (potential) energy value for the entire protein.
Is there a way to do this?

Thanks in advance,
Silvia Crivelli

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