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. Author manuscript; available in PMC: 2016 Nov 18.
Published in final edited form as: J Phys Chem B. 2016 May 20;120(33):8707–8721. doi: 10.1021/acs.jpcb.6b04439

Table 3.

Root-mean-squared relative deviations in reaction field forces with absolute values greater than 1 kcal/mol-Å between strategy y and strategy x. Polarization charges are mapped onto the atomic surface.

x y RMSrD
0.0625 full PBE 0.5 full PBE 0.084
0.0625 full PBE 0.25 full PBE 0.038
0.0625 full PBE 0.125 full PBE 0.0092
0.0625 charge view 0.5 charge view 0.025
0.0625 charge view 0.25 charge view 0.0077
0.0625 charge view 0.125 charge view 0.0023
0.0625 P3M 0.5 P3M 0.025
0.0625 P3M 0.25 P3M 0.0076
0.0625 P3M 0.125 P3M 0.0023
0.0625 charge view 0.0625 full PB 0.0053
0.0625 charge view 0.0625 P3M 0.00020