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. 2016 Aug 29;31(1):119–132. doi: 10.1007/s10822-016-9948-6

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© The Author(s) 2016

Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.

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Fig. 2 — Geometry of the system setup showing the definition of the host axis (z) and the shape and location of the funnel potential (Eq. 1) used in all funnel metadynamics simulations. The virtual atom used for defining the water restraint in Eq. 3 is also shown