Enhanced sampling of particular degrees of freedom in molecular systems based on adiabatic decoupling and temperature or force scaling.

Abstract

A method to enhance sampling of a small subset of N(h) particular degrees of freedom of a system of N(h) + N(l) degrees of freedom is presented. It makes use of adiabatically decoupling these degrees of freedom by increasing their mass followed by either increasing their temperature or reducing their interaction or the force acting on them. The appropriate… (More)
DOI: 10.1063/1.3629450

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Cite this paper

@article{Kunz2011EnhancedSO, title={Enhanced sampling of particular degrees of freedom in molecular systems based on adiabatic decoupling and temperature or force scaling.}, author={Anna-Pitschna E. Kunz and Haiyan Liu and Wilfred F van Gunsteren}, journal={The Journal of chemical physics}, year={2011}, volume={135 10}, pages={104106} }