Adaptive resolution molecular-dynamics simulation: changing the degrees of freedom on the fly.
暂无分享,去创建一个
[1] R. Zwanzig. High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases , 1954 .
[2] A. Narten,et al. X-ray diffraction study and models of liquid methane at 92 K , 1981 .
[3] H. Berendsen,et al. Molecular dynamics with coupling to an external bath , 1984 .
[4] J. Banavar,et al. Computer Simulation of Liquids , 1988 .
[5] G. Grest,et al. Dynamics of entangled linear polymer melts: A molecular‐dynamics simulation , 1990 .
[6] Burkhard Dünweg,et al. BROWNIAN DYNAMICS SIMULATIONS WITHOUT GAUSSIAN RANDOM NUMBERS , 1991 .
[7] F. Schwabl,et al. Quantum Mechanics , 1992 .
[8] M. Cross,et al. A multi-scale atomistic-continuum modelling of crack propagation in a two-dimensional macroscopic plate , 1998 .
[9] Leonid V. Zhigilei,et al. A combined molecular dynamics and finite element method technique applied to laser induced pressure wave propagation , 1999 .
[10] Benedict Leimkuhler,et al. Computational Molecular Dynamics: Challenges, Methods, Ideas , 1999, Computational Molecular Dynamics.
[11] J. Q. Broughton,et al. Concurrent coupling of length scales: Methodology and application , 1999 .
[12] Carlos E. Padilla,et al. MBO(N)D: A multibody method for long‐time molecular dynamics simulations , 2000 .
[13] W. Cai,et al. Minimizing boundary reflections in coupled-domain simulations. , 2000, Physical review letters.
[14] A. Malevanets,et al. Solute molecular dynamics in a mesoscale solvent , 2000 .
[15] Kurt Kremer,et al. Multiscale Problems in Polymer Science: Simulation Approaches , 2001 .
[16] Alessandro Laio,et al. A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations , 2002 .
[17] I. Snook,et al. How hard is a colloidal "hard-sphere" interaction? , 2002, Physical review. E, Statistical, nonlinear, and soft matter physics.
[18] A. Louis. Beware of density dependent pair potentials , 2002, cond-mat/0205110.
[19] Stefano Curtarolo,et al. Dynamics of an inhomogeneously coarse grained multiscale system. , 2002, Physical review letters.
[20] L Delle Site,et al. Polymers near metal surfaces: selective adsorption and global conformations. , 2002, Physical review letters.
[21] K. Kremer,et al. Dissipative particle dynamics: a useful thermostat for equilibrium and nonequilibrium molecular dynamics simulations. , 2003, Physical review. E, Statistical, nonlinear, and soft matter physics.
[22] Jack L. Skinner,et al. Flexible TIP4P model for molecular dynamics simulation of liquid water , 2003 .
[23] Kurt Kremer,et al. Dual-resolution coarse-grained simulation of the bisphenol-A-polycarbonate/nickel interface. , 2003, Physical review. E, Statistical, nonlinear, and soft matter physics.
[24] Berend Smit,et al. Phase Behavior and Induced Interdigitation in Bilayers Studied with Dissipative Particle Dynamics , 2003 .
[25] Dirk Reith,et al. Deriving effective mesoscale potentials from atomistic simulations , 2002, J. Comput. Chem..
[26] Kurt Kremer,et al. Scaling in polyelectrolyte networks , 2004 .
[27] Kurt Kremer,et al. BPA-PC on a Ni111 surface: the interplay between adsorption energy and conformational entropy for different chain-end modifications. , 2004, Journal of the American Chemical Society.
[28] Kurt Kremer,et al. Rheology and Microscopic Topology of Entangled Polymeric Liquids , 2004, Science.
[29] Sabine H. L. Klapp,et al. Why are effective potentials 'soft'? , 2004 .
[30] M C Payne,et al. "Learn on the fly": a hybrid classical and quantum-mechanical molecular dynamics simulation. , 2004, Physical review letters.
[31] G. Voth,et al. A new perspective on the coarse-grained dynamics of fluids. , 2004, The Journal of chemical physics.
[32] Sabine Attinger,et al. Multiscale Modelling and Simulation , 2004 .
[33] Dusanka Janezic,et al. Temperature Dependence of Water Vibrational Spectrum: A Molecular Dynamics Simulation Study , 2004 .
[34] A. Mark,et al. Coarse grained model for semiquantitative lipid simulations , 2004 .
[35] Michael L. Klein,et al. Coarse grain models and the computer simulation of soft materials , 2004 .
[36] M. Tuckerman,et al. Long time molecular dynamics for enhanced conformational sampling in biomolecular systems. , 2004, Physical review letters.
[37] K. Schulten,et al. Structural dynamics of the lac repressor-DNA complex revealed by a multiscale simulation. , 2005, Proceedings of the National Academy of Sciences of the United States of America.
[38] Kurt Kremer,et al. Adhesion of Polycarbonate Blends on a Nickel Surface , 2005 .
[39] D. Janežič,et al. Molecular dynamics integration and molecular vibrational theory. III. The infrared spectrum of water. , 2005, The Journal of chemical physics.
[40] Dusanka Janezic,et al. Molecular dynamics integration and molecular vibrational theory. II. Simulation of nonlinear molecules. , 2005, The Journal of chemical physics.
[41] Kurt Kremer,et al. Tunable generic model for fluid bilayer membranes. , 2005, Physical review. E, Statistical, nonlinear, and soft matter physics.
[42] Gregory A Voth,et al. Multiscale coupling of mesoscopic- and atomistic-level lipid bilayer simulations. , 2005, The Journal of chemical physics.
[43] Dusanka Janezic,et al. Molecular dynamics integration and molecular vibrational theory. I. New symplectic integrators. , 2005, The Journal of chemical physics.