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      Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route

      1 , 2 , 1

      The Journal of Chemical Physics

      AIP Publishing

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          Canonical dynamics: Equilibrium phase-space distributions

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            GROMACS: fast, flexible, and free.

            This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s. The software, written in ANSI C, originates from a parallel hardware project, and is well suited for parallelization on processor clusters. By careful optimization of neighbor searching and of inner loop performance, GROMACS is a very fast program for molecular dynamics simulation. It does not have a force field of its own, but is compatible with GROMOS, OPLS, AMBER, and ENCAD force fields. In addition, it can handle polarizable shell models and flexible constraints. The program is versatile, as force routines can be added by the user, tabulated functions can be specified, and analyses can be easily customized. Nonequilibrium dynamics and free energy determinations are incorporated. Interfaces with popular quantum-chemical packages (MOPAC, GAMES-UK, GAUSSIAN) are provided to perform mixed MM/QM simulations. The package includes about 100 utility and analysis programs. GROMACS is in the public domain and distributed (with source code and documentation) under the GNU General Public License. It is maintained by a group of developers from the Universities of Groningen, Uppsala, and Stockholm, and the Max Planck Institute for Polymer Research in Mainz. Its Web site is http://www.gromacs.org. (c) 2005 Wiley Periodicals, Inc.
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              A smooth particle mesh Ewald method

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                Author and article information

                Journal
                The Journal of Chemical Physics
                The Journal of Chemical Physics
                AIP Publishing
                0021-9606
                1089-7690
                March 28 2016
                March 28 2016
                : 144
                : 12
                : 124504
                Affiliations
                [1 ]Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain
                [2 ]Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
                Article
                10.1063/1.4943780
                © 2016
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