Martin’s paper accepted in JCP!

Martin’s paper together with Laurent, Ming, Gabriele, Andrea and Angelos has been published in JCP Communications! In this work we studied wetting of water droplets on a substrate. With the help of metadynamics we have uncovered that for cutoffs that are more than commonplace in the MD community (2-3 sigma) the underlying free energy profile of wetting can exhibit metastable wetting states. Those states are not only unphysical but they can also be very hard to detect and could therefore corrupt computational results and interpretations. Our results show that a cutoff should not be treated as a fitting parameter in the development of force fields since the underlying physics can be inherently different and thus one needs to use long-range versions or very large cutoffs if one wants to be absolutely sure. Read the paper online or on our publications page.

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