176
H. Sun et al.
TEAM-CG Non-bonded Parameters
Bead
ε U + ε S
0
(kcal mol −1 )
δε
(10 −4 kcal mol −1 K −1 )
σ U +
σ S
0 Å
δσ
(10 −5 ÅK −1 )
MSE-MSE
0.6396
3.5263
5.613
0.0000
MS–MS
0.4102
2.8974
5.653
0.0000
C2O-C2O
0.4833
−0.9174
4.299
7.0922
OM-OM
0.3567
−3.3334
3.679
6.0012
EO-EO
0.5713
−0.9989
4.147
9.0909
PO-PO
0.9455
−8.5847
4.991
8.8435
BO-BO
0.6286
−1.0286
4.647
4.6154
PE-PE
1.3592
−7.3776
5.903
2.0979
C2E-C2E
0.3701
−0.1748
4.255
0.0000
C3M-C3M
0.4583
−0.5820
4.468
0.0000
C3E-C3E
0.5827
−1.3050
4.615
0.0000
C2E-C3M
0.4413
−0.2089
4.373
0.0000
C2E-C3E
0.4583
−0.4450
4.468
0.0000
C3M-C3E
0.5336
−0.6181
4.565
0.0000
CH 4 –CH 4
0.3031
−0.3000
3.725
0.0000
C 2 H 6 –C 2 H 6
0.5465
−2.3000
4.233
0.0000
C 3 H 8 –C 3 H 8
0.7000
−3.5000
4.690
0.0000
n-C 4 H 10 -n-C 4 H 10
0.8509
−4.3000
5.087
0.0000
i-C 4 H 10 -i–C 4 H 10
0.8048
−4.0000
5.102
0.0000
CO 2 –CO 2
0.6404
−5.7000
3.650
0.0000
N 2 –N 2
0.2131
−1.5000
3.611
0.0000
O 2 –O 2
0.2515
−1.0000
3.378
0.0000
BZ-BZ
1.0533
−3.7758
5.060
0.0000
H2O–H2O
0.7450
δε 1
16.6694
3.958
δσ 1
−97.022
δε 2
−0.0197
δσ 2
0.1115
References
1. Jorgensen WL, Maxwell DS, Tirado-Rives J (1996) Development and testing of the OPLS allatom force field on conformational energetics and properties of organic liquids. J Am Chem
Soc 118(45):11225–11236
2. Guvench O, Mallajosyula SS, Raman EP, Hatcher E, Vanommeslaeghe K, Foster TJ, Jamison
FW, MacKerell AD Jr (2011) CHARMM additive all-atom force field for carbohydrate derivatives and its utility in polysaccharide and carbohydrate–protein modeling. J Chem Theory
Comput 7(10):3162–3180
3. Wang JM, Wolf RM, Caldwell JW, Kollman PA, Case DA (2004) Development and testing of
a general amber force field. J Comput Chem 25(9):1157–1174
4. Sun H, Mumby SJ, Maple JR, Hagler AT (1994) An ab initio CFF93 all-atom force field for
polycarbonates. J Am Chem Soc 116(7):2978–2987
H. Sun et al.
TEAM-CG Non-bonded Parameters
Bead
ε U + ε S
0
(kcal mol −1 )
δε
(10 −4 kcal mol −1 K −1 )
σ U +
σ S
0 Å
δσ
(10 −5 ÅK −1 )
MSE-MSE
0.6396
3.5263
5.613
0.0000
MS–MS
0.4102
2.8974
5.653
0.0000
C2O-C2O
0.4833
−0.9174
4.299
7.0922
OM-OM
0.3567
−3.3334
3.679
6.0012
EO-EO
0.5713
−0.9989
4.147
9.0909
PO-PO
0.9455
−8.5847
4.991
8.8435
BO-BO
0.6286
−1.0286
4.647
4.6154
PE-PE
1.3592
−7.3776
5.903
2.0979
C2E-C2E
0.3701
−0.1748
4.255
0.0000
C3M-C3M
0.4583
−0.5820
4.468
0.0000
C3E-C3E
0.5827
−1.3050
4.615
0.0000
C2E-C3M
0.4413
−0.2089
4.373
0.0000
C2E-C3E
0.4583
−0.4450
4.468
0.0000
C3M-C3E
0.5336
−0.6181
4.565
0.0000
CH 4 –CH 4
0.3031
−0.3000
3.725
0.0000
C 2 H 6 –C 2 H 6
0.5465
−2.3000
4.233
0.0000
C 3 H 8 –C 3 H 8
0.7000
−3.5000
4.690
0.0000
n-C 4 H 10 -n-C 4 H 10
0.8509
−4.3000
5.087
0.0000
i-C 4 H 10 -i–C 4 H 10
0.8048
−4.0000
5.102
0.0000
CO 2 –CO 2
0.6404
−5.7000
3.650
0.0000
N 2 –N 2
0.2131
−1.5000
3.611
0.0000
O 2 –O 2
0.2515
−1.0000
3.378
0.0000
BZ-BZ
1.0533
−3.7758
5.060
0.0000
H2O–H2O
0.7450
δε 1
16.6694
3.958
δσ 1
−97.022
δε 2
−0.0197
δσ 2
0.1115
References
1. Jorgensen WL, Maxwell DS, Tirado-Rives J (1996) Development and testing of the OPLS allatom force field on conformational energetics and properties of organic liquids. J Am Chem
Soc 118(45):11225–11236
2. Guvench O, Mallajosyula SS, Raman EP, Hatcher E, Vanommeslaeghe K, Foster TJ, Jamison
FW, MacKerell AD Jr (2011) CHARMM additive all-atom force field for carbohydrate derivatives and its utility in polysaccharide and carbohydrate–protein modeling. J Chem Theory
Comput 7(10):3162–3180
3. Wang JM, Wolf RM, Caldwell JW, Kollman PA, Case DA (2004) Development and testing of
a general amber force field. J Comput Chem 25(9):1157–1174
4. Sun H, Mumby SJ, Maple JR, Hagler AT (1994) An ab initio CFF93 all-atom force field for
polycarbonates. J Am Chem Soc 116(7):2978–2987