15 lines
521 B
Plaintext
15 lines
521 B
Plaintext
compute fep examples
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* `CH4hyd` -- free energy of hydration of methane (very simple). FEP
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and TI methods.
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* `CH4-CF4` -- free energy difference of transforming methane into
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perfluoromethane, in water (simple). BAR method.
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* `CC-CO` -- free energy difference of transforming ethane into
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methanol, in water (more complex). FEP, TI and BAR methods.
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* 'C7inEthanol' -- insertion / deletion of a hexane molecule in ethanol.
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The hexane is described by the lj/class2/coul/long/soft potential.
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