Conformations of 1,2-Dimethoxyethane in Gas and Solution Phase from Molecular Mechanics and Monte Carlo/Stochastic Dynamics Simulations

1996 ◽  
Vol 100 (20) ◽  
pp. 8224-8229 ◽  
Author(s):  
D. Jeremy Williams ◽  
Kathleen B. Hall
Keyword(s):  
Monte Carlo ◽  
Molecular Mechanics ◽  
Stochastic Dynamics ◽  
Solution Phase ◽  
Dynamics Simulations

Application of a Classical Force Field for Polyvinylchloride Derived from Ab initio Calculations.

1990 ◽  
Vol 215 ◽  
Author(s):  
Peter J. Ludovice ◽  
Richard L. Jaffe ◽  
Do Y. Yoon
Keyword(s):  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Stochastic Dynamics ◽  
Atomic Level ◽  
Model Compounds ◽  
Dynamics Simulations ◽  
Energy Surfaces

AbstractAb initio calculations were used to characterize the inter- and intramolecular energy surfaces for polyvinylchloride (PVC) model compounds and a classical force field was fit to these energy surfaces. This new force field will be used in molecular mechanics and stochastic dynamics simulations to analyze the atomic level morphology of PVC.

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