Table 3. Intra- and Intermolecular H-Bond Probabilities.

H-bond	NAMD	GROMACS	AMBER	OpenMM
Intramolecular
O—H:::O—P	0.99 ± 0.001	0.95 ± 0.001	0.99 ± 0.001	0.99 ± 0.001
O—H:::O=P	0.01 ± 0.001	0.01 ± 0.001	0.01 ± 0.001	0.01 ± 0.001
Lipid:Lipid
N—H:::O=P	0.02 ± 0.001	0.03 ± 0.002	0.02 ± 0.002	0.02 ± 0.001
N—H:::O=C	0.24 ± 0.006	0.28 ± 0.009	0.23 ± 0.008	0.23 ± 0.008
N—H:::O—C	0.15 ± 0.007	0.17 ± 0.006	0.14 ± 0.002	0.15 ± 0.004
Lipid:Water
N—H:::OH2	0.32 ± 0.007	0.34 ± 0.007	0.32 ± 0.006	0.33 ± 0.006
C=O:::HOH	0.64 ± 0.007	0.70 ± 0.007	0.64 ± 0.008	0.67 ± 0.006
C—O:::HOH	0.49 ± 0.013	0.55 ± 0.004	0.49 ± 0.004	0.51 ± 0.004
Lipid:Ion
P=O:::K+	0.02 ± 0.001	0.02 ± 0.001	0.02 ± 0.001	0.02 ± 0.001
C=O:::K+	0.01 ± 0.001	0.01 ± 0.002	0.01 ± 0.001	0.01 ± 0.001
C—O:::K+	0.01 ± 0.001	0.01 ± 0.001	0.01 ± 0.001	0.01 ± 0.001