1 |
############################################################# |
2 |
# |
3 |
# SHAPE potential AtomType file using OPLS-AA/L parameters |
4 |
# |
5 |
# Geometric mean for sigma |
6 |
# Geometric mean for Epsilon |
7 |
# |
8 |
# |
9 |
#Atype Mass sigma Epsilon |
10 |
########################################### |
11 |
Ar 39.948 3.4010 0.2339 |
12 |
Ba+ 137.327 3.816610 0.047096 |
13 |
Br- 79.904 4.62376 0.0900 |
14 |
C* 12.000 3.5500 0.0700 |
15 |
C 12.000 3.7500 0.1050 |
16 |
Ca+ 40.078 2.412031 0.449657 |
17 |
C+ 12.000 2.2500 0.0500 |
18 |
CA 12.000 3.5500 0.0700 |
19 |
CB 12.000 3.5500 0.0700 |
20 |
Cl- 35.453 4.41724 0.1180 |
21 |
CM 12.000 3.5500 0.0760 |
22 |
CN 12.000 3.5500 0.0700 |
23 |
CO 12.000 3.5000 0.0660 |
24 |
CP 12.000 3.5500 0.0700 |
25 |
Cs+ 132.905 6.715999 0.000081 |
26 |
CT 12.000 3.5000 0.0660 |
27 |
CV 12.000 3.5500 0.0700 |
28 |
CW 12.000 3.5500 0.0700 |
29 |
F- 18.998 2.73295 0.7200 |
30 |
F 18.998 2.9400 0.0610 |
31 |
H 1.008 0.0000 0.0000 |
32 |
H2 1.008 0.0000 0.0000 |
33 |
H3 1.008 0.0000 0.0000 |
34 |
HA 1.008 2.4200 0.0300 |
35 |
HC 1.008 2.5000 0.0200 |
36 |
He 4.003 2.5560 0.0200 |
37 |
HO 1.008 0.0000 0.0000 |
38 |
HS 1.008 0.0000 0.0000 |
39 |
HW 1.008 0.0000 0.0000 |
40 |
K+ 39.098 4.934628 0.000328 |
41 |
Kr 83.800 3.6240 0.3170 |
42 |
Li+ 6.941 2.126452 0.018279 |
43 |
Mg+ 24.305 1.644471 0.875044 |
44 |
N2 14.007 3.2500 0.1700 |
45 |
N3 14.007 3.2500 0.1700 |
46 |
N 14.007 3.2500 0.1700 |
47 |
Na+ 22.990 3.330445 0.002772 |
48 |
NA 14.007 3.2500 0.1700 |
49 |
NB 14.007 3.2500 0.1700 |
50 |
Ne 20.179 2.7800 0.0690 |
51 |
NT 14.007 3.2500 0.1700 |
52 |
O2 15.999 2.9600 0.2100 |
53 |
O 15.999 2.9600 0.2100 |
54 |
O- 15.999 3.2000 0.2500 |
55 |
OH 15.999 3.0700 0.1700 |
56 |
OS 15.999 2.9500 0.1400 |
57 |
OW 15.999 3.165555296 0.155406042 |
58 |
Rb+ 85.468 5.621773 0.000171 |
59 |
S 32.066 3.6000 0.3550 |
60 |
SH 32.066 3.6000 0.4250 |
61 |
Sr+ 87.620 3.102688 0.118226 |
62 |
Xe 131.300 3.9350 0.4330 |