[gmx-users] Tutorial for calculating diffusion from umbrella sampling

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            Dear Experts,Is there any tutorial available online for understanding procedure to calculate diffusion coefficient from umbrella sampled force and position trajectory data. The formula for diffusion is given as D(<z>)=variance(z)/tau. Numerator is variance of z (or reaction coordinate) and denominator is the characteristic time. Reference for the equation is “Gerhard Hummer 2005 New J. Phys. 7 34”As a novice in MD, it’s very difficult to understand the Gerhard paper. Dow anybody have any idea about how to implement this equation.ThanksYogiSent using Zoho Mail