rlyspn/SeniorDesign_COMP4710 — Issue #23: Atom.charge value being changed inside calcEnergy()
Author: swooten
Created: 2012-02-28 18:01:31+00:00
State: open

When looking at the state output file duirng testing on the metropolisSimulation I noticed that the Atom.charge value was being modified. It started out as .10 and would mutate to 3.45097e-317. I know there is some issue with inaccurate double precision storage, but the two numbers don't seem relatively close and could later on possibly cause issues with energy calculation that use the charge.

I put print statements before the array is inserted passed to the function, and afterward. The error occurred after an environment with 500 atoms (OPLS=200) and 1000 moves.

NOTE: the sigma and epsilon did not change and stayed at their respective values. Only charge was affected.
sigma: 2.5
epsilon: 0.05