[gmx-users] Dumping of energies
Mark.Abraham at anu.edu.au
Tue Mar 4 13:32:33 CET 2008
andersle at stud.ntnu.no wrote:
> Dear all,
> I wonder if there is some way in gromacs to dump the potential energy
> (or internal energy) of each particle to the disk during a simulation.
No, because it isn't calculated.
> That is, something similar to the dumping of the positions, velocities
> and forces of the individual particles.
> Is there a way to do this out of the box in gromacs?
> Or has anyone done this by modifying the source?
Well, first you have to decide how to partition the energy arising from
each type of bonded interaction onto the participating atoms.
Actually, before that, I'd ask myself what I was hoping this
per-particle energy was going to tell me.
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