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# |
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# SHAPE potential AtomType file using OPLS-AA/L parameters |
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# |
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# Geometric mean for sigma |
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# Geometric mean for Epsilon |
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# |
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# |
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#Atype Mass sigma Epsilon |
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########################################### |
| 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 |
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Ca+ 40.078 2.412031 0.449657 |
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C+ 12.000 2.2500 0.0500 |
| 18 |
CA 12.000 3.5500 0.0700 |
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CB 12.000 3.5500 0.0700 |
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Cl- 35.453 4.41724 0.1180 |
| 21 |
CM 12.000 3.5500 0.0760 |
| 22 |
CN 12.000 3.5500 0.0700 |
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CO 12.000 3.5000 0.0660 |
| 24 |
CP 12.000 3.5500 0.0700 |
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Cs+ 132.905 6.715999 0.000081 |
| 26 |
CT 12.000 3.5000 0.0660 |
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CV 12.000 3.5500 0.0700 |
| 28 |
CW 12.000 3.5500 0.0700 |
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F- 18.998 2.73295 0.7200 |
| 30 |
F 18.998 2.9400 0.0610 |
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H 1.008 0.0000 0.0000 |
| 32 |
H2 1.008 0.0000 0.0000 |
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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 |
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HO 1.008 0.0000 0.0000 |
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HS 1.008 0.0000 0.0000 |
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HW 1.008 0.0000 0.0000 |
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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 |
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NA 14.007 3.2500 0.1700 |
| 49 |
NB 14.007 3.2500 0.1700 |
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Ne 20.179 2.7800 0.0690 |
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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 |
