[gmx-users] Umbrella Sampling and WHAM

battistia at libero.it battistia at libero.it
Fri Mar 11 15:15:05 CET 2011

Dear all,

I have got a question about the PMF profile determined with umbrella sampling 
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?

Best regards,


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