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1
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34548436310
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For information on CCP5 see the project website at: http://www. ccp5.ac.uk
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For information on CCP5 see the project website at: http://www. ccp5.ac.uk
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2
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0002754992
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Large scale molecular dynamics on parallel computers using the link cell algorithm
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M.R.S. Pinches, D. Tildesley, W. Smith. Large scale molecular dynamics on parallel computers using the link cell algorithm. Mol. Simul., 6, 51 (1991).
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Multi-million particle molecular dynamics. II. Design considerations for distributed processing
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D.C. Rapaport. Multi-million particle molecular dynamics. II. Design considerations for distributed processing. Comput. Phys. Comm., 62, 217 (1991).
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W.F. van Gunsteren, H.J.C. Berendsen. Groningen Molecular Simulation (GROMOS) Library Manual, BIOMOS, Nijenborgh, 9747 Ag Groningen, The Netherlands (1987).
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W.F. van Gunsteren, H.J.C. Berendsen. Groningen Molecular Simulation (GROMOS) Library Manual, BIOMOS, Nijenborgh, 9747 Ag Groningen, The Netherlands (1987).
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A.D. MacKerell Jr., B. Brooks, CL. Brooks III, L. Nilsson, B. Roux, Y. Won, M. Karplus. CHARMM: the energy function and its parameterization with an overview of the program, The Encyclo-pedia of Computational Chemistry, 1, P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer.
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A.D. MacKerell Jr., B. Brooks, CL. Brooks III, L. Nilsson, B. Roux, Y. Won, M. Karplus. CHARMM: the energy function and its parameterization with an overview of the program, The Encyclo-pedia of Computational Chemistry, Vol. 1, P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer.
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Theory of dielectric constants of alkali halide crystals
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A simple empirical N body potential for transition metals
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DREIDING: A generic force field for molecular simulations
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S.L. Mayo, B.D. Olafson, W.A. Goddard. DREIDING: a generic force field for molecular simulations. J. Phys. Chem., 94, 8897 (1990).
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W.G. Hoover. Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A, 31, 1695 (1985).
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H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, A. DiNola, J.R. Haak. Molecular dynamics with, coupling to an external bath. J. Chem. Phys., 81, 3684 (1984).
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On the representation of orientation space
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Shake, rattle and roll: Efficient constraint algorithms for linked rigid bodies
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T.R. Forester, W. Smith. Shake, rattle and roll: efficient constraint algorithms for linked rigid bodies. J. Comput. Chem., 19, 102 (1998).
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An optimised MD program for a vector computer cyber 205
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S. Brode, R. Ahlrichs. An optimised MD program for a vector computer cyber 205. Comput. Phys. Commun., 42, 41 (1986).
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I.T. Todorov, W. Smith, K. Trachenko, M.T. Dove. DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism. J. Mater. Chem., 16, 1911 (2006).
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A replicated data molecular dynamics strategy for the parallel Ewald sum
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U. Essmann, L. Perera, M.L. Berkowitz, T. Darden, H. Lee, L.G. Pedersen. A smooth particle mesh Ewald method. J. Chem. Phys., 103, 8577 (1995).
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Ewald method. Accepted for publication
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A DAFT DL_POLY distributed memory adaptation of the smoothed particle mesh
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I.J. Bush, I.T. Todorov, W. Smith. A DAFT DL_POLY distributed memory adaptation of the smoothed particle mesh Ewald method. Accepted for publication, Comput. Phys. Commun. (2006).
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Atomistic simulations of resistance to amorphization by radiation damage
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K. Trachenko, M.T. Dove, E. Artacho, I.T. Todorov, W. Smith. Atomistic simulations of resistance to amorphization by radiation damage. Phys. Rev. B, 73, 174207 (2006).
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Parallel Macromolecular Simulations and the replicated data strategy II: The RD-SHAKE algorithm
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W. Smith, I.T. Todorov, T.R. Forester, M. Leslie. The DL_POLY_2 user manual. Daresbury Laboratory (2006) available from, the DL_POLY website[43].
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W. Smith, I.T. Todorov, T.R. Forester, M. Leslie. The DL_POLY_2 user manual. Daresbury Laboratory (2006) available from, the DL_POLY website[43].
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I.T. Todorov, W. Smith. The DL_POLY_3 user manual. (2006), Daresbury Laboratory (2006) available from the DL_POLY website[43].
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I.T. Todorov, W. Smith. The DL_POLY_3 user manual. (2006), Daresbury Laboratory (2006) available from the DL_POLY website[43].
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emulator is available from
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The CygWin Linux API emulator is available from.: http://sources. redhat.com/cygwin/
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The CygWin Linux API
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34548383651
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W. Smith. The DL_POLY java graphical user interface II. Daresbury Laboratory (2003) available from, the DL_POLY website[44] (2003).
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W. Smith. The DL_POLY java graphical user interface II. Daresbury Laboratory (2003) available from, the DL_POLY website[44] (2003).
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43
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80053557824
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is located at
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The DL_POLY website is located at: http://www.ccp5.ac.uk/ DL_POLY/
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The DL_POLY website
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