GROMOS96分子动力学模拟的并行优化算法

[1] Simulating synthetic polymer chains in parallel. Lenhof Jung B,Muller H P,and Rub C P. Future Generation Computer Systems . 2000

[2] Achieving scalable parallel molecular dynamics using dynamic spatial domain decomposition techniques. Lars Nyland,Jan Prins,Ru Huai Yun,et al. Journal of Parallel and Distributed Computing . 1997

[3] Parallel atomistic simulations. Heffelfinger G S. Computer Physics Communications . 2000

[4] The gromos96 benchmarks for molecular simulation. Bonvin A M J J,Mark A E,and van Gunsteren W F. Computer Physics Communications . 2000

[5] CHARMM: A program for macromolecular energy, minimization, and dynamics calculations. Brooks B R,Bruccoleri R E,Olafson B D,et al. J Computational Chemistry . 1983

[6] Comformational dynamics of trialanine in water: comparison of the gromos, amber, opls-aa and charmm force fields. Mu Y,Kosov D S,and Stock G. Journal of Physics . 2003

[1] Simulating synthetic polymer chains in parallel. Lenhof Jung B,Muller H P,and Rub C P. Future Generation Computer Systems . 2000

[2] Achieving scalable parallel molecular dynamics using dynamic spatial domain decomposition techniques. Lars Nyland,Jan Prins,Ru Huai Yun,et al. Journal of Parallel and Distributed Computing . 1997

[3] Parallel atomistic simulations. Heffelfinger G S. Computer Physics Communications . 2000

[4] The gromos96 benchmarks for molecular simulation. Bonvin A M J J,Mark A E,and van Gunsteren W F. Computer Physics Communications . 2000

[5] CHARMM: A program for macromolecular energy, minimization, and dynamics calculations. Brooks B R,Bruccoleri R E,Olafson B D,et al. J Computational Chemistry . 1983

[6] Comformational dynamics of trialanine in water: comparison of the gromos, amber, opls-aa and charmm force fields. Mu Y,Kosov D S,and Stock G. Journal of Physics . 2003