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Box length search algorithm for molecular simulation of systems containing periodic structures

2004
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Journal of Chemical Physics
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We have developed a box length search algorithm to efficiently find the appropriate box dimensions for constant-volume molecular simulation of periodic structures. The algorithm works by finding the box lengths that equalize the pressure in each direction while maintaining constant total volume. Maintaining the volume at a fixed value ensures that quantitative comparisons can be made between simulation and experimental, theoretical or other simulation results for systems that are incompressible

doi:10.1063/1.1636156
pmid:15268341
fatcat:nsvm2rwmxzbkng5ajgfs6csqly