A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations

2014 ◽  
Vol 10 (10) ◽  
pp. 4229-4241 ◽  
Author(s):  
Mike Devereux ◽  
Shampa Raghunathan ◽  
Dmitri G. Fedorov ◽  
Markus Meuwly
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Computationally Efficient ◽  
Dynamics Simulations

Graphene mechanics: I. Efficient first principles based Morse potential

2014 ◽  
Vol 16 (24) ◽  
pp. 12591-12598 ◽  
Author(s):  
Bogdan I. Costescu ◽  
Ilona B. Baldus ◽  
Frauke Gräter
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Morse Potential ◽  
Mechanical Deformation ◽  
Computationally Efficient ◽  
Pairwise Potential ◽  
Dynamics Simulations ◽  
Mixed Systems

We present a computationally efficient pairwise potential for use in molecular dynamics simulations of large graphene or carbon nanotube systems, in particular those under mechanical deformation, and also for mixed systems including biomolecules.

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