Liquid Styrene (no polymerization)

This tutorial illustrates the simplest possible use of htpolynet run: generating a densified liquid of a single small molecule (styrene), without any polymerization step. It is numbered 0 because no curing happens — think of it as a warm-up that exercises the input-generation, parameterization, and densification stages on their own.

Contents:

• Introduction
• The Styrene Monomer
  • In-config SMILES generation
• Configuration
• Running the Build
• Results
  • Post-build analyses
• Post-build simulations and analyses
  • The postsim configuration
  • Density during equilibration
  • Free volume