[gmx-users] About Potential energy calculation

jhon michael espinosa duran cyberjhon at hotmail.com
Mon May 6 23:58:28 CEST 2013

Hi all

I am doing an NVE simulation of a protein immersed in water, and I want 
to keep track of  the potential energy in the protein. Do you know how can I do it?.

I tried saving the energy of the protein ( the protein as an energy group) in the .edr file, but when I checked the file with g_energy, it does not give me the option of potential energy only for the protein, it  gives me the total potential energy.

I really appreciate your help. 

John M. Espinosa Duran
PhD student of Chemical Physics  
Indiana University


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