Dear all, I have got a question about the PMF profile determined with umbrella sampling calculation. If z is the reaction coordinate, is it possible to calculate a PMF profile with umbrella sampling if we have a repulsive force at 0<z<a, a minimum of energy at z=a and an actrattive force for large z value? what kind of PMF profile we will have if we make the calculation with umbrella sampling and WHAM algoritmh variing the z coordinate from 0 to large value?
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