scholarly journals Protecting High Energy Barriers: A New Equation to Regulate Boost Energy in Accelerated Molecular Dynamics Simulations

2011 ◽  
Vol 8 (1) ◽  
pp. 17-23 ◽  
Author(s):  
William Sinko ◽  
César Augusto F. de Oliveira ◽  
Levi C. T. Pierce ◽  
J. Andrew McCammon
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
High Energy ◽  
Energy Barriers ◽  
Accelerated Molecular Dynamics ◽  
New Equation ◽  
Dynamics Simulations

Molecular Dynamics Simulations of Hot Electrons and Lattice Relaxation in Realistic Cascade Volumes

1992 ◽  
Vol 278 ◽  
Author(s):  
A.M. Mazzone
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Classical Mechanics ◽  
Lattice Relaxation ◽  
Simulation Method ◽  
High Energy ◽  
Hot Electrons ◽  
Dynamics Simulation ◽  
Dynamics Simulations

AbstractThis work presents a molecular dynamics simulation method designed to describe the processes of electron and lattice relaxation taking place in typical cascade volumes formed by high-energy implants. The simulation method is based on classical mechanics and includes the motions of electrons and nuclei. The results are in agreement with experiments.

scholarly journals Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation

2014 ◽  
Vol 10 (7) ◽  
pp. 2677-2689 ◽  
Author(s):  
Yinglong Miao ◽  
William Sinko ◽  
Levi Pierce ◽  
Denis Bucher ◽  
Ross C. Walker ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Accelerated Molecular Dynamics ◽  
Dynamics Simulations
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