title: Accelerated Superposition State Molecular Dynamics for Condensed Phase Systems.
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.
authors.affiliation: Dipartimento di Chimica Fisica ed Elettrochimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy.|Department of Chemistry and Center for Biophysical Modeling and Simulation, University of Utah, Salt Lake City, Utah 84112.
authors.forename: Michele
authors.initials: M
authors.lastname: Ceotto
authors.affiliation: Dipartimento di Chimica Fisica ed Elettrochimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy.|Department of Chemistry and Center for Biophysical Modeling and Simulation, University of Utah, Salt Lake City, Utah 84112.
authors.forename: Gary S
authors.initials: GS
authors.lastname: Ayton
authors.affiliation: Dipartimento di Chimica Fisica ed Elettrochimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy.|Department of Chemistry and Center for Biophysical Modeling and Simulation, University of Utah, Salt Lake City, Utah 84112.
authors.forename: Gregory A
authors.initials: GA
authors.lastname: Voth