Introduction to Molecular Dynamics and Accelerated Molecular Dynamics
Conference
·
OSTI ID:1044851
- Los Alamos National Laboratory
We first introduce classical molecular dynamics (MD) simulations. We discuss their main constituents - the interatomic potentials, the boundary conditions, and the integrators - and the discuss the various ensembles that can be sampled. We discuss the strengths and weaknesses of MD, specifically in terms of time and length-scales. We then move on to discuss accelerated MD (AMD) methods, techniques that were designed to circumvent the timescale limitations of MD for rare event systems. The different methods are introduced and examples of use given.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- DOE/LANL
- DOE Contract Number:
- AC52-06NA25396
- OSTI ID:
- 1044851
- Report Number(s):
- LA-UR-12-22484; TRN: US1203408
- Resource Relation:
- Conference: EFRC summer school 2012 ; 2012-06-11 - 2012-06-15 ; Knoxville, Tennessee, United States
- Country of Publication:
- United States
- Language:
- English
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