AICHE_workshop_2017

2017 AICHE Hands On Molecular Simulation Workshop

This repository contains 4 directories.

• Q1_structures/

  • Q1_numbers/
    • Q1_bad_structure.gro
    • dump.txt
  • Q1_pictures/
    • Q1_data.xvg
      • Q1_structure.gro
      • Q1_unitcell.png

• physical_validation/

  • gmx_water/ + ana_waters.py
    • ens_water_md_verlet_settle_pme_be_pr/
    • ens_water_md_verlet_settle_pme_vr_pr/
    • ens_water_md_verlet_settle_pme_be/
    • ens_water_md_verlet_settle_pme_vr/
  • flat_water/ + ana_waters.py
    • ens_water_md_verlet_settle_pme_be_pr/
    • ens_water_md_verlet_settle_pme_vr_pr/
    • ens_water_md_verlet_settle_pme_be/
    • ens_water_md_verlet_settle_pme_vr/

The scripts in physical_validation require cloning https://github.com/shirtsgroup/physical-validation and running python setup.py. install in the main repository.

• heat_capacity/

  • calc_cv.py
  • isobutane_220K_1.xvg
  • isobutane_220K_2.xvg
  • isobutane_230K_1.xvg
  • isobutane_230K_2.xvg

• bootstrap/

  • bootstraptest.py