Dear all, Of course it is always good to prove that a MD simulation is reproducible by repeating several replicas of a simulation and then average over the quantity of interest, specially for a publishable result. I wonder if that also is necessary for a potential of mean force (PMF) calculation using umbrella sampling in which the bootstrap analysis is performed to calculate the standard deviation? Or for an alchemical free energy calculation where the e.g. the block averaging is used?
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