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gezelter |
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# |
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# SHAPE potential AtomType file using LJ parameters |
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# Data is from Table 1.1 in Allen & Tildesley's book |
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# V(Lennard-Jones) = 4*Eps,i,j[(sig,i,j/ri,j)**12 - (sig,i,j/ri,j)**6] |
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# |
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# epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) |
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# sig: Angstroms, Sig,i,j = 1/2(sig,i + sig,j) |
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# |
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#Atom mass LJ sigma (A) LJ epsilon (kcal/mol) |
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############################################################# |
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H 1.00794 2.81 0.017090056482 |
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He 4.002602 2.28 0.020269601874 |
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C 12.0107 3.35 0.101745452544 |
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N 14.00674 3.31 0.074123151951 |
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O 15.9994 2.95 0.122412497592 |
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F 18.9984032 2.83 0.104924997936 |
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Ne 20.1797 2.72 0.09339914589 |
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S 32.066 3.52 0.36366050421 |
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Cl 35.4527 3.35 0.344781953445 |
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Ar 39.948 3.41 0.238068461226 |
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Br 79.904 3.54 0.511111921764 |
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Kr 83.80 3.83 0.32590340268 |
