|
Activity Number:
|
448
- Statistics Impacting Challenges Within Academia, Industry, and Government
|
|
Type:
|
Invited
|
|
Date/Time:
|
Wednesday, July 31, 2019 : 8:30 AM to 10:20 AM
|
|
Sponsor:
|
Section on Physical and Engineering Sciences
|
|
Abstract #300441
|
|
|
Title:
|
How Simple Statistics Are Implemented and Control Molecular Dynamic Simulations
|
|
Author(s):
|
Suzanne Marie Neidhart*
|
|
Companies:
|
Northwestern University
|
|
Keywords:
|
|
|
Abstract:
|
Molecular dynamics simulations are utilized to examine a variety of systems, from protein folding to batteries, and are built around the sampling of phase space. For meaningful information, that can be related to real systems, to be obtained from simulations phase space must have proper considerations when designing simulation studies. We will discuss how chemists sample phase space and explore a few of the systems and the simple frequency methods that are implemented. In particular, gold nanoparticle systems and the sampling of possible array configurations will be discussed.
|
Authors who are presenting talks have a * after their name.
Back to the full JSM 2019 program
|
