Skip to main content
. Author manuscript; available in PMC: 2022 Mar 9.
Published in final edited form as: J Chem Theory Comput. 2021 Feb 23;17(3):1581–1595. doi: 10.1021/acs.jctc.0c01327

Table 4.

Comparison of partial charges and LJ parameters for C36/LJ-PME and C36.

atom C36 C36/LJ-PME
partial charges (e): PC lipids
C2 0.17 0.1339
HS 0.09 0.1023
O21 −0.49 −0.4739
C21 0.90 0.8445
O22 −0.63 −0.6272
C22 −0.22 −0.1652
H2R 0.09 0.0928
H2S 0.09 0.0928
C3 0.08 0.0302
HX 0.09 0.1030
HY 0.09 0.1030
O31 −0.49 −0.4739
C31 0.90 0.8445
O32 −0.63 −0.6272
C32 −0.22 −0.1652
H2X 0.09 0.0928
H2Y 0.09 0.0928
Rmin/2 (Å): PC lipids
O21 1.65 1.6809
O22 1.70 1.6470
O31 1.65 1.6809
O32 1.70 1.6470
ε (kcal/mol): PC lipids
O22 −0.120 −0.1192
O32 −0.120 −0.1192