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It is also transferable to both larger and smaller simulation systems with only a moderate degradation in performance. Free\u2010energy calculations have been conducted for the perturbation of a TIP4P water molecule to methane under aqueous conditions, and the modified boundary potential gives results consistent with those from simulations using periodic boundary conditions. However, simple half\u2010harmonic boundary potentials give unsatisfactory number density, orientational sampling, and free\u2010energy results. Moreover, use of the modified boundary potential results in a negligible increase in simulation time. It is envisaged that the modified boundary potential will find use in free\u2010energy perturbation calculations on proteins with a solvent sphere centered on the active site. \u00a9 1995 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540160805","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T08:40:29Z","timestamp":1104655229000},"page":"951-972","source":"Crossref","is-referenced-by-count":67,"title":["An empirical boundary potential for water droplet simulations"],"prefix":"10.1002","volume":"16","author":[{"given":"Jonathan W.","family":"Essex","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"William L.","family":"Jorgensen","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"crossref","first-page":"431","DOI":"10.1146\/annurev.bb.18.060189.002243","volume":"18","author":"Beveridge D. 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