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. Author manuscript; available in PMC: 2017 Apr 15.
Published in final edited form as: J Comput Chem. 2016 Jan 20;37(10):927–939. doi: 10.1002/jcc.24280

Figure 4.

Figure 4

The rotational variance of the original GBSW model was explored by randomly rotating a 4,107-atom system and observing the resulting changes in forces and energies of each atom. Shown here are the variations for one rotation in A) energy magnitudes and B) force magnitudes of individual atoms (small light blue dots). These data provided a minimum baseline of accuracy for GBSW as we altered the algorithm and made it suitable for parallel processing.