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gezelter |
1725 |
// This is the forcefield file for stock Lennard-Jones simulations |
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// |
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// The sections are divided into AtomTypes |
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// |
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// many parameters (but not all) are derived from the TRAPPE force field |
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// of Siepmann's group. |
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begin Options |
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Name "LJ" |
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end Options |
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begin BaseAtomTypes |
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//Name mass(amu) |
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He 4.002602 |
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Ne 20.1797 |
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Ar 39.948 |
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Kr 83.80 |
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end BaseAtomTypes |
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begin LennardJonesAtomTypes |
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//Name epsilon(kcal/mol) sigma(Angstroms) |
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He 0.020269601874 2.28 |
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Ne 0.09339914589 2.72 |
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Ar 0.238068461226 3.41 |
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Kr 0.32590340268 3.83 |
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end LennardJonesAtomTypes |
