. Author manuscript; available in PMC: 2017 Jul 13.

Published in final edited form as: Chem Rev. 2016 May 17;116(13):7501–7528. doi: 10.1021/acs.chemrev.5b00644

Table 6.

Cost Associated with Different PEFs (with Flexible Monomers) for a Molecular Dynamics Step in a System Containing 256 Water Molecules in Periodic Boundary Conditions^a

PEF	class	cost per MD step relative to q-TIP4P/F
q-TIP4P/F³⁷	pairwise additive PEF	1×
TTM3-F⁴⁰	implicit many-body PEF	7×
MB-pol^144,191,249	explicit many-body PEF	47×

All timings are relative to q-TIP4P/F,³⁷ an empirical point-charge pairwise additive PEF, and were obtained using a modified version of DL_POLY2 using a single core of a typical Intel Xeon E5-2640 based workstation.