Sandbox: Exploring RNA systems with espaloma force field (archived)

This repository contains scripts and input files to:

• Simulate and analyze nucleosides using vanilla simulation
• Run hamiltonian replica-exchange simulation and analyze tetramer systems

Manifest

• experiment/ - directories and scripts to run simulations
  • minimize-vacuum/
  • nucleosides/
  • tetramer/
• envs/ - conda environment
  • create-system-with-espaloma/environment.yaml - environment to create system using espaloma
  • environemnt.yaml