. Author manuscript; available in PMC: 2018 Jan 1.

Published in final edited form as: J Comput Aided Mol Des. 2016 Oct 27;31(1):147–161. doi: 10.1007/s10822-016-9977-1

TABLE V.

Differences between double and single GROMACS energy evaluations are of similar magnitude to the differences between AMBER and GROMACS, but are dominated by differences in the long-range electrostatics. All energies in kJ/mol.

E term	RMS(E_single − E_double)	RMS(E_amber − E_single)	RMS(E_amber − E_double)
Bond	0.000066	0.000068	0.000008
Angle	0.000044	0.000043	0.000007
All dihedrals	0.000015	0.000031	0.000018
Bonded	0.000081	0.000086	0.000011
LJ-14	0.000013	0.000020	0.000025
Coulomb-14	0.000007	0.001250	0.001251
van der Waals	0.001894	0.021756	0.023116
Electrostatic	0.218874	0.403839	0.189265
Nonbonded	0.217209	0.422827	0.209207
Potential	0.217134	0.422781	0.209214