This study presents a stepsize control method for the numerical integration of ordinary differential equations. The method is based on the difference between a Verlet coordinates evaluation and an Adams-Bashforth coordinates predictor and can be easily implemented in existing Molecular Dynamics simulations. Numerical tests are made on the equilibrium configuration of crystalline silicon at low temperature.
Verlet methods with stepsize control for molecular dynamics calculations
Mazzone AM
2001
Abstract
This study presents a stepsize control method for the numerical integration of ordinary differential equations. The method is based on the difference between a Verlet coordinates evaluation and an Adams-Bashforth coordinates predictor and can be easily implemented in existing Molecular Dynamics simulations. Numerical tests are made on the equilibrium configuration of crystalline silicon at low temperature.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
