Abstract:Abstract. In many M.D. simulations the simulated system consists of a single macromolecule in a solvent. Usually, one is not interested in the behaviour of the solvent, so, the CPU time may be minimized by minimizing the amount of solvent. For a given molecule and cut-off radius this may be done by constructing a computational box with near minimal volume. In this article a method is presented to construct such a box, and the method is tested on a significant number of macromolecules. The volume of the resulti… Show more
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