Day 1, April 14 - Posters
Start Date
14-4-2020 1:00 PM
End Date
14-4-2020 3:00 PM
Publisher
University of Tennessee at Chattanooga
Place of Publication
Chattanooga (Tenn.)
Abstract
We created an extension of LAMMPS, a popular molecular dynamics simulator. Our extension is a part of the creation of a larger user-package that enables the measurement of topological entanglement through rigorous mathematical measures from topology. In this part of the user-package we created a method to measure the linking in a system of macromolecules in Molecular Dynamics (MD) simulations. We present the software and explanatory material which are easily accessible to the engineering and bio-engineering community.
Date
4-14-2020
Document Type
posters
Language
English
Rights
http://rightsstatements.org/vocab/InC/1.0/
License
http://creativecommons.org/licenses/by/4.0/
Recommended Citation
Herschberg, Tom and Panagiotou, Eleni, "A topology user package for LAMMPS". ReSEARCH Dialogues Conference proceedings. https://scholar.utc.edu/research-dialogues/2020/day1_posters/152.
A topology user package for LAMMPS
We created an extension of LAMMPS, a popular molecular dynamics simulator. Our extension is a part of the creation of a larger user-package that enables the measurement of topological entanglement through rigorous mathematical measures from topology. In this part of the user-package we created a method to measure the linking in a system of macromolecules in Molecular Dynamics (MD) simulations. We present the software and explanatory material which are easily accessible to the engineering and bio-engineering community.