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Evangelos Voyiatzis
2019-01-14 09:43:13 +01:00
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examples/USER/fep/README
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@ -9,3 +9,6 @@ compute fep examples
* `CC-CO` -- free energy difference of transforming ethane into * `CC-CO` -- free energy difference of transforming ethane into
methanol, in water (more complex). FEP, TI and BAR methods. methanol, in water (more complex). FEP, TI and BAR methods.
* 'C7inEthanol' -- insertion / deletion of a hexane molecule in ethanol.
The hexane is described by the lj/class2/coul/long/soft potential.