Recent applications and developments of charge equilibration force fields for modeling dynamical charges in classical molecular dynamics simulations

2012 ◽  
pp. 91-105
Author(s):  
Brad A. Bauer ◽  
Sandeep Patel
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Force Fields ◽  
Charge Equilibration ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

On the structure of biomedical silver-doped phosphate-based glasses from molecular dynamics simulations

2014 ◽  
Vol 16 (39) ◽  
pp. 21135-21143 ◽  
Author(s):  
Richard I. Ainsworth ◽  
Jamieson K. Christie ◽  
Nora H. de Leeuw
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

First-principles and classical molecular dynamics simulations have been carried out on undoped and silver-doped phosphate-based glasses with 50 mol% P2O5, 0–20 mol% Ag2O, and varying amounts of Na2O and CaO.

Sign in / Sign up

Export Citation Format

Share Document