Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume -, Issue -, Pages -Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.2c00401
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Funding
- NSF [1751471]
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [1751471] Funding Source: National Science Foundation
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We propose a formulation of molecular dynamics that can generate only symmetric configurations, which is implemented for all 2D planar and 3D space groups. An atlas of 2D Lennard-Jones crystals under all planar groups is created using symmetric molecular dynamics.
We derive a formulation of molecular dynamics that generates only symmetric configurations. We implement it for all 2D planar and 3D space groups. An atlas of 2D Lennard-Jones crystals under all planar groups is created with symmetric molecular dynamics.
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