.QCalc.UsersGuide.References.Hess2008

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B. Hess, C. Kutzner, D. van der Spoel, and E. Lindahl, "GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation," J. Chem. Theory Comput., vol. 4, no. 3, pp. 435–447, 2008.