69c06791a5
copied the code into the suitable directories and made some adjustments to include it cleanly. need to think about makeing derived classes, soft core versions in USER-OMP and also soft-core versions of lj/sdk.
12 lines
376 B
Plaintext
12 lines
376 B
Plaintext
compute fep examples
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====================
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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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