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gezelter |
1244 |
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# |
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# SHAPE potential AtomType file using OPLS-AA/L parameters |
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# Geometric mean for sigma |
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# Geometric mean for Epsilon |
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#Atype Mass sigma Epsilon |
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########################################### |
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Ar 39.948 3.4010 0.2339 |
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Ba+ 137.327 3.816610 0.047096 |
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Br- 79.904 4.62376 0.0900 |
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C* 12.000 3.5500 0.0700 |
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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 |
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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 |
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CM 12.000 3.5500 0.0760 |
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CN 12.000 3.5500 0.0700 |
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CO 12.000 3.5000 0.0660 |
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CP 12.000 3.5500 0.0700 |
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Cs+ 132.905 6.715999 0.000081 |
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CT 12.000 3.5000 0.0660 |
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CV 12.000 3.5500 0.0700 |
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CW 12.000 3.5500 0.0700 |
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F- 18.998 2.73295 0.7200 |
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F 18.998 2.9400 0.0610 |
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H 1.008 0.0000 0.0000 |
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H2 1.008 0.0000 0.0000 |
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H3 1.008 0.0000 0.0000 |
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HA 1.008 2.4200 0.0300 |
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HC 1.008 2.5000 0.0200 |
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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 |
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Kr 83.800 3.6240 0.3170 |
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Li+ 6.941 2.126452 0.018279 |
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Mg+ 24.305 1.644471 0.875044 |
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N2 14.007 3.2500 0.1700 |
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N3 14.007 3.2500 0.1700 |
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N 14.007 3.2500 0.1700 |
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Na+ 22.990 3.330445 0.002772 |
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NA 14.007 3.2500 0.1700 |
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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 |
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O2 15.999 2.9600 0.2100 |
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O 15.999 2.9600 0.2100 |
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O- 15.999 3.2000 0.2500 |
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OH 15.999 3.0700 0.1700 |
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OS 15.999 2.9500 0.1400 |
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OW 15.999 3.165555296 0.155406042 |
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Rb+ 85.468 5.621773 0.000171 |
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S 32.066 3.6000 0.3550 |
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SH 32.066 3.6000 0.4250 |
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Sr+ 87.620 3.102688 0.118226 |
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Xe 131.300 3.9350 0.4330 |
