[gmx-users] Electrostatic potential

Georgios Patargias G.N.Patargias at leeds.ac.uk
Tue May 1 17:13:22 CEST 2007


If we want to calculate the electrostatic potential of any component of a system
do we add the Coul-14, Coul-SR values that we get with g_energy? 
What does each one of these terms represent exactly? 

Another thing; Is there any way to define a subset of (e.g protein) atoms as an energy group
so that the .edr file will contain all the energy components for this subset too? 

Thanks in advance.

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