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/

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Apr 14th, 1:00 PM Apr 14th, 3:00 PM

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.