[gmx-users] The umbrella sampling with the coordinate of energy gap

[Tanping Li]

Dear vmx users,


I am doing the umbrella sampling where the energy gap DE between the surface A and B is defined as the coordinate to be sampled. Thus I need to add a harmonic potential k/2*(DE-DE0)^2 to constrain the energy DE around DE0. Is there a straightforward way to add this biased potential? Any of your advice is greatly appreciated and thanks a lot!



Best

Tanping