. Author manuscript; available in PMC: 2021 Jun 4.

Published in final edited form as: J Chem Phys. 2020 Mar 7;152(9):094105. doi: 10.1063/1.5143746

Table III. Percentage decrease of energy in the Drude bonds, as well as total energy upon minimization of the Drude particles.

m^D	k^D	% Drude bonds			% Total
[amu]	$[\frac{kcal}{mol Å^{2}}]$	NH	L1	L2	NH	L1	L2
0.2	1000	4.8	2.1	1.5	0.05	0.05	0.03
0.2	2000	2.2	1.8	1.1	0.06	0.05	0.03
0.4	1000	6.1	4.3	4.3	0.06	0.07	0.05
0.4	2000	3.2	2.3	1.7	0.05	0.05	0.03