[gmx-users] Value output by g_energy
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
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
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