Low Hanging Fruit in Computational Molecular Dynamics Simulations with the Published OPLS-AA Force FieldMongelli GF*
Department of Chemical Engineering, Case Western Reserve University, Cleveland, USA
- *Corresponding Author:
- Mongelli GF
Department of Chemical Engineering
Case Western Reserve University
10900 Euclid Ave., A.W. Smith 116
E-mail: [email protected]
Received Date: December 14, 2016 Accepted Date: December 30, 2016 Published Date: January 10, 2017
Citation: Mongelli GF (2016) Low Hanging Fruit in Computational Molecular Dynamics Simulations with the Published OPLS-AA Force Field. J Material Sci Eng 6: 312. doi: 10.4172/2169-0022.1000312
Copyright: © 2017 Mongelli GF. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
After performing computations in molecular dynamics in high performance research systems, many solvable but yet unsolved problems have been determined. These include (i) a list of molecules which are of commercial and scholarly interest that can be parameterized with the available OPLS-AA literature, (ii) a list of metals in certain environments which have yet to be parameterized and would provide insight into their behavior in commercial processes, (iii) an empirical approach to searching for the impact of molecular parameterizations on observable properties which is useful in searching for new materials, and (iv) understanding molecular reactivity in computational molecular dynamics.