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Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models

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dwsideriusNIST/LAMMPS_Examples

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LAMMPS_Examples

Git Repository for example LAMMPS simulation runs to generate thermodynamic properties of simple fluids See NIST Standard Reference Simulation Website

Repo contains:

  • Sample configurations of Lennard-Jones fluids
  • Sample configurations of SPC/E Water
  • Sample configurations of TraPPE Nitrogen
  • Sample configurations of TraPPE Carbon Dioxide
  • Run scripts to generate thermodynamic properties of Lennard-Jones fluids
  • Run scripts to generate thermodynamic properties of SPC/E Water fluids
  • Run scripts to calculate the energy of a sample SPC/E configuration
  • Run scripts to generate thermodynamic properties of TraPPE Nitrogen fluids
  • Run scripts to generate thermodynamic properties of TraPPE Carbon Dioxide fluids
  • Python scripts for post-processing time-dependent output from LAMMPS to generate thermodynamic ensemble averages and uncertainty estimates

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Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models

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