[gmx-users] About Potential energy calculation
jhon michael espinosa duran
cyberjhon at hotmail.com
Mon May 6 23:58:28 CEST 2013
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
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