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. Author manuscript; available in PMC: 2015 Nov 3.
Published in final edited form as: J Chem Theory Comput. 2014 Mar 11;10(3):1150–1163. doi: 10.1021/ct400988e

Table 5.

Ion-oxygen distances and coordination numbers of Ca2+ in water

This work (non pol.) This work (pol.) Ref. 83 Ref 84 (IOD set)
IOD (Å) 2.43 2.43 2.39 2.45 – 2.47
N(r) 8.0 7.5 6.0 7.9 – 8.0

IOD and N(r) issuing from Ca2+ simulations using either fixed or fluctuating charges. Data from Refs. 83 (Todorova et. al) and 84 (Li et al.) are included for comparison.