Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model

2012 ◽  
Vol 8 (11) ◽  
pp. 4527-4538 ◽  
Author(s):  
Eliot Boulanger ◽  
Walter Thiel
Keyword(s):  
Drude Oscillators

scholarly journals Coupling Parameters for Modeling the Near-Field Heat Transfer Between Molecules

2021 ◽  
Vol 9 ◽  
Author(s):  
Karthik Sasihithlu
Keyword(s):  
Heat Transfer ◽  
Energy Transfer ◽  
Dipole Moments ◽  
Near Field ◽  
Resonance Energy Transfer ◽  
Resonance Energy ◽  
Orientation Factor ◽  
Dipole Interactions ◽  
Coupling Parameters ◽  
Drude Oscillators

The behavior of near-field heat transfer between molecules at gaps which are small compared to wavelength of light is greatly influenced by non-radiative dipole-dipole interactions between the molecules. Here we derive the coupling parameters and estimate the near-field heat transfer between two molecules using coupled Drude oscillators. The predictions from this model are verified with results from standard fluctuational electrodynamics principles. The effect of orientation factor of the dipole moments in the molecules traditionally taken into consideration for analysis of resonance energy transfer between molecules but hitherto overlooked for near-field heat transfer is also discussed.

Thermalized Drude Oscillators with the LAMMPS Molecular Dynamics Simulator

2015 ◽  
Vol 56 (1) ◽  
pp. 260-268 ◽  
Author(s):  
Alain Dequidt ◽  
Julien Devémy ◽  
Agílio A. H. Pádua
Keyword(s):  
Molecular Dynamics ◽  
Drude Oscillators

scholarly journals A simple fragment-based method for van der Waals corrections over density functional theory

2021 ◽  
Author(s):  
Prasanta Bandyopadhyay ◽  
Priya Priya ◽  
Mainak Sadhukhan
Keyword(s):  
Density Functional ◽  
Correlation Energy ◽  
Noncovalent Interactions ◽  
Low Cost ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Structure Theory ◽  
Large Molecules ◽  
Drude Oscillators ◽  
The Cost

Modelling intermolecular noncovalent interactions between large molecules remains a challenge for electron structure theory community. This is due to the high cost of calculating electron correlation energy. Fragment-based methods usually fare well in reducing the cost of computations in such systems while quantum Drude oscillators turn out to be a good model for van der Waals interactions. In this paper, we have developed a simple yet effective method based on oscillator methods for calculating van der Waals interactions between molecular fragments as a correction to low-cost DFT functional PBE. We have tested our method on S66X8 with significant success.

Simulating polarizable molecular ionic liquids with Drude oscillators

2010 ◽  
Vol 133 (15) ◽  
pp. 154511 ◽  
Author(s):  
Christian Schröder ◽  
Othmar Steinhauser
Keyword(s):  
Ionic Liquids ◽  
Drude Oscillators

scholarly journals Development of the Charmm Polarizable Force Field for Polypeptides Based on Drude Oscillators

2011 ◽  
Vol 100 (3) ◽  
pp. 612a ◽  
Author(s):  
Pedro E.M. Lopes ◽  
Xiao Zhu ◽  
Albert Lau ◽  
Benoit Roux ◽  
Alexander D. MacKerell
Keyword(s):  
Force Field ◽  
Polarizable Force Field ◽  
Drude Oscillators
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