28 lines
1.1 KiB
Markdown
28 lines
1.1 KiB
Markdown
compute fep examples
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====================
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The examples below illustrate the use of *compute fep*, *fix adapt/fep* and
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*pair lj/cut/coul/long/soft* to calculate free energy differences. They present
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just one version of many possible ways of constructing a path from the initial
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to the final states.
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* `CH4hyd` -- free energy of hydration of methane (simple). FEP
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and FDTI methods.
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* `SPCEhyd` -- free energy of hydration of SPCE water (simple). FEP
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in separate steps for the LJ sites and the atomic charges.
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* `CH4-CF4` -- free energy difference of transforming methane into
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perfluoromethane, in water (quite simple). FEP and BAR methods.
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* `CC-CO` -- hydration free energy difference between ethane and methanol
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(a bit more complex). FEP method.
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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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* `quicktests` -- very short runs with charged Lennard-Jones atoms to test
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*compute fep*, *fix adapt/fep* and *pair lj/cut/coul/long/soft*.
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* `ta` -- surface tension of SPCE water without constraints. Test-area method.
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