A unified framework for force-based and energy-based adaptive resolution simulations
1 Max Planck Institute for Polymer Research - Ackermannweg 10, 55128 Mainz, Germany
2 Graduate School Materials Science in Mainz - Staudinger Weg 9, 55128 Mainz, Germany
Received: 15 August 2014
Accepted: 20 October 2014
Adaptive resolution schemes enable molecular dynamics simulations of liquids and soft matter employing two different resolution levels concurrently in the same setup. These methods are based on a position-dependent interpolation of either forces or potential energy functions. While force-based methods generally lead to non-conservative forces, energy-based ones include undesired force terms proportional to the gradient of the interpolation function. In this work we establish a so far missing bridge between these formalisms making use of the generalized Langevin equation, thereby providing a unifying framework to traditionally juxtaposed approaches to adaptive simulations.
PACS: 05.10.-a – Computational methods in statistical physics and nonlinear dynamics / 02.70.Ns – Molecular dynamics and particle methods / 82.20.Wt – Computational modeling; simulation
© EPLA, 2014