Data di Pubblicazione:
2008
Citazione:
Accelerated superposition state molecular dynamics for condensed phase systems / M. Ceotto, G.S. Ayton, G.A. Voth. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - 4:4(2008 Apr), pp. 560-568. [10.1021/ct7003275]
Abstract:
An extension of superposition state molecular dynamics (SSMD) [Venkatnathan and Voth J. Chem. Theory Comput. 2005, 1, 36] is presented with the goal to accelerate timescales and enable the study of "long-time" phenomena for condensed phase systems. It does not require any a priori knowledge about final and transition state configurations, or specific topologies. The system is induced to explore new configurations by virtue of a fictitious (free-particle-like) accelerating potential. The acceleration method can be applied to all degrees of freedom in the system and can be applied to condensed phases and fluids.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
Monte-Carlo; infrequent events; simulation method; throwing ropes; free-energy; protein; transitions; space; ensemble; scheme
Elenco autori:
M. Ceotto, G.S. Ayton, G.A. Voth
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