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atomistic_elastics

This repository contains supplementary forcefields, topologies, and runfiles in the paper In Silico Measurement of Elastic Moduli of Nematic Liquid Crystals by Hythem Sidky, Juan J. de Pablo and Jonathan K. Whitmer.

What's inside?

  • Gromacs topologies, configurations, and run parameters.
  • Representative SSAGES input file for elastic free energy measurement.
  • Python scripts used in workflow to generate run files across temperature ranges.

The bulk folder contains an equilibrated configuration used for bulk elastic measurements (k_ii). The cylinder folder contains an equilibrated configuration of cylindrically confined 5CB for k_24 measurements.

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