A reference implementation of the adaptive resolution scheme in ESPResSo
暂无分享,去创建一个
[1] Berend Smit,et al. Understanding molecular simulation: from algorithms to applications , 1996 .
[2] 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.
[3] Berend Smit,et al. Understanding Molecular Simulation , 2001 .
[4] G. Voth. Coarse-Graining of Condensed Phase and Biomolecular Systems , 2008 .
[5] Matej Praprotnik,et al. Concurrent triple-scale simulation of molecular liquids. , 2008, The Journal of chemical physics.
[6] D. Frenkel,et al. Understanding molecular simulation : from algorithms to applications. 2nd ed. , 2002 .
[7] Kurt Kremer,et al. Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back , 2009 .
[8] Matej Praprotnik,et al. Adaptive resolution scheme for efficient hybrid atomistic-mesoscale molecular dynamics simulations of dense liquids. , 2006, Physical review. E, Statistical, nonlinear, and soft matter physics.
[9] Matej Praprotnik,et al. Adaptive resolution simulation of liquid water , 2007 .
[10] Michele Parrinello,et al. Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics. , 2007, Journal of chemical theory and computation.
[11] Matej Praprotnik,et al. Multiscale simulation of soft matter: from scale bridging to adaptive resolution. , 2008, Annual review of physical chemistry.
[12] Matej Praprotnik,et al. FAST TRACK COMMUNICATION: Fractional dimensions of phase space variables: a tool for varying the degrees of freedom of a system in a multiscale treatment , 2007 .
[13] D. Nicholson,et al. Monte Carlo grand canonical ensemble calculation in a gas-liquid transition region for 12-6 Argon , 1975 .
[14] Matej Praprotnik,et al. Coupling different levels of resolution in molecular simulations. , 2009, The Journal of chemical physics.
[15] Matej Praprotnik,et al. Modeling diffusive dynamics in adaptive resolution simulation of liquid water. , 2007, The Journal of chemical physics.
[16] Hans-Jörg Limbach,et al. ESPResSo - an extensible simulation package for research on soft matter systems , 2006, Comput. Phys. Commun..
[17] L.Delle Site,et al. Some fundamental problems for an energy-conserving adaptive-resolution molecular dynamics scheme. , 2007, 0709.2579.
[18] Dirk Reith,et al. Deriving effective mesoscale potentials from atomistic simulations , 2002, J. Comput. Chem..
[19] Matej Praprotnik,et al. Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat. , 2007, Soft matter.
[20] Matej Praprotnik,et al. Adaptive molecular resolution via a continuous change of the phase space dimensionality. , 2007, Physical review. E, Statistical, nonlinear, and soft matter physics.
[21] Matej Praprotnik,et al. A macromolecule in a solvent: adaptive resolution molecular dynamics simulation. , 2007, The Journal of chemical physics.
[22] Tim N. Heinz,et al. Comparison of four methods to compute the dielectric permittivity of liquids from molecular dynamics simulations , 2001 .
[23] Carsten Kutzner,et al. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation. , 2008, Journal of chemical theory and computation.
[24] K. Kremer,et al. Adaptive resolution molecular-dynamics simulation: changing the degrees of freedom on the fly. , 2005, The Journal of chemical physics.
[25] Gregory A Voth,et al. Multiscale coarse graining of liquid-state systems. , 2005, The Journal of chemical physics.
[26] Johannes Neugebauer,et al. Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding. , 2005, The Journal of chemical physics.