Loading examples/USER/fep/README +3 −0 Original line number Diff line number Diff line Loading @@ -9,3 +9,6 @@ compute fep examples * `CC-CO` -- free energy difference of transforming ethane into 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. Loading
examples/USER/fep/README +3 −0 Original line number Diff line number Diff line Loading @@ -9,3 +9,6 @@ compute fep examples * `CC-CO` -- free energy difference of transforming ethane into 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.
