-
Notifications
You must be signed in to change notification settings - Fork 17
/
alpha.ff
109 lines (108 loc) · 4.37 KB
/
alpha.ff
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
# alpha.ff, version 2024/06/05
# Polarisable force field for ionic liquids
# Agilio Padua <[email protected]>
# Kateryna Goloviznina <[email protected]>
#
# units: kJ/mol, A, deg
# kforce is in the form k/2 r_D^2
# type m_D/u q_D/e k_D alpha/A3 a_thole
# metal cations CHARMM polarizable
Li 0.4 -1.0 4184.0 0.032 2.6
Na 0.4 -1.0 4184.0 0.157 2.6
# alkyl groups
CS 0.4 -1.0 4184.0 1.016 2.6
CT2 0.4 -1.0 4184.0 1.016 2.6
CT3 0.4 -1.0 4184.0 1.016 2.6
C3H 0.4 -1.0 4184.0 1.016 2.6
CT 0.4 -1.0 4184.0 1.016 2.6
HC 0.0 0.0 0.0 0.323 0.0
# aromatic
CA 0.4 -1.0 4184.0 1.122 2.6
HA 0.0 0.0 0.0 0.323 0.0
CAO 0.4 -1.0 4184.0 1.122 2.6
CAM 0.4 -1.0 4184.0 1.122 2.6
CAP 0.4 -1.0 4184.0 1.122 2.6
# alcohols
OH 0.4 -1.0 4184.0 1.144 2.6
HO 0.0 0.0 0.0 0.323 0.0
CTO 0.4 -1.0 4184.0 1.016 2.6
# ethers
OS 0.4 -1.0 4184.0 1.144 2.6
HCO 0.0 0.0 0.0 0.323 0.0
C2P 0.4 -1.0 4184.0 1.016 2.6
C3P 0.4 -1.0 4184.0 1.016 2.6
COM 0.4 -1.0 4184.0 1.016 2.6
OY 0.4 -1.0 4184.0 1.144 2.6
C3O 0.4 -1.0 4184.0 1.016 2.6
# imidazolium PCCP 20(2018)10992
CR 0.4 -1.0 4184.0 1.122 2.6
CW 0.4 -1.0 4184.0 1.122 2.6
NA 0.4 -1.0 4184.0 1.208 2.6
C1 0.4 -1.0 4184.0 1.016 2.6
C1A 0.4 -1.0 4184.0 1.016 2.6
C2 0.4 -1.0 4184.0 1.016 2.6
CE 0.4 -1.0 4184.0 1.016 2.6
H1 0.0 0.0 0.0 0.323 0.0
HCR 0.0 0.0 0.0 0.323 0.0
HCW 0.0 0.0 0.0 0.323 0.0
# pyridinium PCCP 20(2018)10992
NAP 0.4 -1.0 4184.0 1.208 2.6
CAPO 0.4 -1.0 4184.0 1.122 2.6
CAPM 0.4 -1.0 4184.0 1.122 2.6
CAPP 0.4 -1.0 4184.0 1.122 2.6
HAP 0.0 0.0 0.0 0.323 0.0
# ammonium, pyrrolidinium PCCP 20(2018)10992
N4 0.4 -1.0 4184.0 1.208 2.6
N3 0.4 -1.0 4184.0 1.208 2.6
H3 0.0 0.0 0.0 0.323 0.0
# phosphonium PCCP 20(2018)10992
P3 0.4 -1.0 4184.0 1.237 2.6
C1P 0.4 -1.0 4184.0 1.016 2.6
C2I 0.4 -1.0 4184.0 1.016 2.6
# isoalkylphosphonium
CPI4 0.4 -1.0 4184.0 1.016 2.6
CI4 0.4 -1.0 4184.0 1.016 2.6
HI4 0.0 0.0 0.0 0.323 0.0
# bistriflamide PCCP 20(2018)10992
CBT 0.4 -1.0 4184.0 1.016 2.6
NBT 0.4 -1.0 4184.0 1.698 2.6
OBT 0.4 -1.0 4184.0 1.144 2.6
SBT 0.4 -1.0 4184.0 1.553 2.6
F1 0.4 -1.0 4184.0 0.625 2.6
FSI 0.4 -1.0 4184.0 0.625 2.6
# dicyanamide PCCP 20(2018)10992
N3A 0.4 -1.0 4184.0 1.698 2.6
CZA 0.4 -1.0 4184.0 1.587 2.6
NZA 0.4 -1.0 4184.0 1.698 2.6
# tetrafluoroborate PCCP 20(2018)10992
B 0.4 -1.0 4184.0 0.578 2.6
FB 0.4 -1.0 4184.0 0.625 2.6
# triflate PCCP 20(2018)10992
OTF 0.4 -1.0 4184.0 1.144 2.6
# acetate PCCP 20(2018)10992
O2 0.4 -1.0 4184.0 1.144 2.6
CO2 0.4 -1.0 4184.0 1.432 2.6
CTA 0.4 -1.0 4184.0 1.016 2.6
# isovalerate
C2V 0.4 -1.0 4184.0 1.016 2.6
C3V 0.4 -1.0 4184.0 1.016 2.6
CTV 0.4 -1.0 4184.0 1.016 2.6
# cyclohexanoate
C3C 0.4 -1.0 4184.0 1.016 2.6
# phenylacetate
C2C 0.4 -1.0 4184.0 1.016 2.6
CPH 0.4 -1.0 4184.0 1.122 2.6
# p-methylbenzoate
CBI 0.4 -1.0 4184.0 1.122 2.6
CBP 0.4 -1.0 4184.0 1.122 2.6
# hexafluorophosphate PCCP 20(2018)10992
P 0.4 -1.0 4184.0 1.237 2.6
FP 0.4 -1.0 4184.0 0.625 2.6
# trifluorocetate PCCP 20(2018)10992
O2F 0.4 -1.0 4184.0 1.144 2.6
CFA 0.4 -1.0 4184.0 1.016 2.6
FFA 0.4 -1.0 4184.0 0.625 2.6
# halides Chem. Phys 149(2018) 044302
Cl 0.4 -1.0 4184.0 4.40 2.6
Br 0.4 -1.0 4184.0 5.80 2.6
I 0.4 -1.0 4184.0 8.81 2.6