. Author manuscript; available in PMC: 2016 Jan 26.

Published in final edited form as: J Chem Theory Comput. 2015 Jan 26;11(2):623–634. doi: 10.1021/ct500998q

Table 2.

Stability of NVE simulations as a function of the convergence threshold for the coupled polarization equations and of the time step (AMOEBA force field). For each combination, the short time average fluctuation (STF), the long time drift (LTD) and the average computational time per time step (ACT) are reported. All the energies are in kcal/mol, all timings in seconds.

	Convergence 10⁻⁴			Convergence 10⁻⁵			Convergence 10⁻⁶

Time step	STF	LTD	ACT	STF	LTD	ACT	STF	LTD	ACT
1.00fs	0.46	−1.6	1.18	0.46	3.1	1.34	0.45	9.0	1.72
0.50fs	0.11	10.4	1.18	0.11	1.5	1.34	0.11	1.2	1.72
0.25fs	0.03	2.1	1.18	0.03	0.2	1.34	0.03	−0.1	1.72