[gmx-users] non-bonded interactions energies

Mark Abraham Mark.Abraham at anu.edu.au
Fri Jan 27 04:20:21 CET 2012

On 27/01/2012 12:35 PM, Naomi Fox wrote:
> I would like to print out a list of non-bonded interactions and their 
> associated LJ-potentials and coulombic potentials.
> I tried g_energy, but couldn't figure out the combination of 
> parameters to get this information.

During the simulation, you can only save the magnitude of the 
interactions between energy groups (see manual), and by default the only 
such group is the whole system. mdrun -rerun is useful for re-computing 
quantities based on an existing simulation.


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