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. Author manuscript; available in PMC: 2016 Jun 15.
Published in final edited form as: J Chem Theory Comput. 2016 May 26;12(6):2611–2632. doi: 10.1021/acs.jctc.6b00198

Figure 1.

Figure 1

NVE simulation energy conservation as a function of time step (0.001 ps/step) using various electrostatic protocols. The system is a pNPP solute computed with PBE0/6-31G* in a truncated octahedron of TIP4P/Ew waters. See the text in Computational Details for a description of the notation used to distinguish the various electrostatic protocols.