[gmx-users] Value output by g_energy

Mark Abraham mark.j.abraham at gmail.com
Wed Nov 26 02:53:54 CET 2014

On Wed, Nov 26, 2014 at 1:01 AM, Jackson Chief Elk <jchiefelk at gmail.com>

> Is g_energy printing out the intermolecular energies for non redundant
> pairs?

g_energy doesn't print intermolecular energies, redundant or otherwise.

mdrun computes quantities for a single pair interaction once, because
that's faster than the alternatives.

  Or does the energy need to be divided by a factor of 2?

What did your test with a sodium-chloride ion pair 1nm apart in vacuum tell
you? :-)


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