Coarse-Grained Force Fields Built on Atomistic …
175
(continued)
Angle parameters
Beads
k a1 (kca mol −1 Å −2 ) k a2 (kca mol −1 Å −3 ) k a3 (kca mol −1 Å −4 ) θ 0
◦
MSE-MS–MS
10.03
−24.86
25.53
99.8
MS–MS-MS
8.25
−21.84
20.30
99.8
C2O-OM-OM
3.62
−2.64
−0.53
132.5
OM-OM-OM
3.81
−1.44
4.03
135.8
C2O-EO-EO
1.60
4.35
3.62
150.9
EO-EO-EO
2.71
6.00
3.94
152.0
C2O-PO-PO
0.66
3.44
6.28
131.3
PO-PO-PO
1.36
3.59
4.31
132.8
C2E-BO-BO
12.21
−4.66
3.07
88.2
BO-BO-BO
1.79
−0.01
3.29
127.5
C2O-BO-C2E
11.49
−2.65
4.07
89.4
C2O-BO-BO
1.61
0.16
3.37
130.1
C2O-PE-PE
16.92
−0.22
2.23
150.7
PE-PE-PE
5.53
0.79
8.97
144.8
C3M-C3M-C3M
1.19
0.00
0.00
173.0
C3E-C3M-C3M
1.19
0.00
0.00
175.0
C2E-C3M-C3M
1.60
0.00
0.00
172.0
C2E-C3M-C2E
1.70
0.00
0.00
173.0
C3E-C3M-C3E
1.09
0.00
0.00
175.5
Dihedral parameters
Beads
k 1 (kca mol −1 )
k 2 (kca mol −1 )
k 3 (kca mol −1 )
k 4 (kca mol −1 )
MSE-MS–MS-MS
−0.2634
0.1872
0.1170
0.0000
MS–MS-MS–MS
−0.2106
0.1689
0.1217
0.0000
C2O-OM-OM-OM
0.5308
0.0043
0.1408
−0.0161
C2O-OM-OM-OM
0.3983
0.0552
0.0400
0.0320
C2O-EO-EO-EO
−0.6941
0.0802
−0.0175
0.0009
EO-EO-EO-EO
−0.7318
0.0424
0.0090
0.0047
C2O-PO-PO-PO
0.0366
0.0069
−0.0033
0.0015
PO-PO-PO-PO
−0.3841
−0.0045
0.0435
−0.0303
C2E-BO-BO-C2E
−0.1442
0.1746
−0.1022
−0.1025
C2E-BO-BO-BO
0.4484
0.0284
0.1088
0.0178
BO-BO-BO-BO
−0.8970
0.0935
0.0823
−0.0162
C2O-BO-BO-C2E
0.5485
0.0653
0.0774
0.0427
C2O-BO-BO-BO
−0.9935
0.1787
0.0615
−0.0148
C2O-PE-PE-PE
−3.0739
−0.8834
0.0285
−0.0618
PE-PE-PE-PE
−2.3689
−0.4662
−0.1095
0.0665