[gmx-users] Positive Potential Energy.
tsjerkw at gmail.com
Thu Aug 28 21:26:25 CEST 2014
Hey Daniel :)
This doesn’t make sense as the molecule should fly apart with always
> positive PE.
You need a force to make things fly apart, but the force has little to do
with the absolute PE. It's the gradients that do it. And as Justin points
out, your system can choose between positive PE and even more positive PE.
Tsjerk A. Wassenaar, Ph.D.
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