GitHub - wexlergroup/comp-prob-solv: Lecture Notes for Chem 4050/5050 ("Computational Problem Solving in the Chemical Sciences") at WashU

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Name		Name	Last commit message	Last commit date
Latest commit History 119 Commits
.github/workflows		.github/workflows
.vscode		.vscode
_static		_static
data		data
references		references
.gitignore		.gitignore
Ar5.png		Ar5.png
CO.xyz		CO.xyz
Pt100_CO.log		Pt100_CO.log
Snake_trs-80.jpg		Snake_trs-80.jpg
actual-river.jpg		actual-river.jpg
adsorption_sites.png		adsorption_sites.png
appendix-a-misc-resources.md		appendix-a-misc-resources.md
appendix-b-readme-tips.md		appendix-b-readme-tips.md
appendix-c-plotting-and-viz.md		appendix-c-plotting-and-viz.md
appendix-d-windows-help.md		appendix-d-windows-help.md
bead-spring.png		bead-spring.png
ceo2-vacancy-diffusion.png		ceo2-vacancy-diffusion.png
ceo2.pptx		ceo2.pptx
coverage_vs_pressure.png		coverage_vs_pressure.png
ensemble_plots.py		ensemble_plots.py
intro.md		intro.md
lecture-01-introduction.md		lecture-01-introduction.md
lecture-02-packages.md		lecture-02-packages.md
lecture-03-control.md		lecture-03-control.md
lecture-04-optimization.md		lecture-04-optimization.md
lecture-05-integration.md		lecture-05-integration.md
lecture-06-linalg.md		lecture-06-linalg.md
lecture-07-regression.md		lecture-07-regression.md
lecture-08-calibration.md		lecture-08-calibration.md
lecture-09-thermo.md		lecture-09-thermo.md
lecture-10-stat-thermo.md		lecture-10-stat-thermo.md
lecture-11-ensembles.md		lecture-11-ensembles.md
lecture-12-monte-carlo.md		lecture-12-monte-carlo.md
lecture-13-mc-integration.md		lecture-13-mc-integration.md
lecture-14-metropolis.md		lecture-14-metropolis.md
lecture-15-nanoparticles.md		lecture-15-nanoparticles.md
lecture-16-tech-details.md		lecture-16-tech-details.md
lecture-17-lipids.md		lecture-17-lipids.md
lecture-18-adsorption.md		lecture-18-adsorption.md
lecture-19-project-1.md		lecture-19-project-1.md
lecture-20-molecular-dynamics.md		lecture-20-molecular-dynamics.md
lecture-21-verlet.md		lecture-21-verlet.md
lecture-22-thermostatting.md		lecture-22-thermostatting.md
lecture-23-ase.md		lecture-23-ase.md
lecture-24-radial-dist.md		lecture-24-radial-dist.md
lecture-25-project-2.md		lecture-25-project-2.md
lecture-26-newton-raphson.md		lecture-26-newton-raphson.md
lecture-27-kinetic-mc.md		lecture-27-kinetic-mc.md
lecture-28-scikit-learn.md		lecture-28-scikit-learn.md
lecture-29-nested-sampling.md		lecture-29-nested-sampling.md
lennard_jones_with_cutoff_and_shift_inset.png		lennard_jones_with_cutoff_and_shift_inset.png
lj.png		lj.png
lj.xyz		lj.xyz
local_minimum.png		local_minimum.png
logo.png		logo.png
metropolis_plots.py		metropolis_plots.py
microcanonical_ensemble.png		microcanonical_ensemble.png
microstate_macrostate.png		microstate_macrostate.png
mississippi_river_depth.png		mississippi_river_depth.png
morse_potential.png		morse_potential.png
myst.yml		myst.yml
nanoparticle_plots.py		nanoparticle_plots.py
output.csv		output.csv
ovfe-deml.xlsx		ovfe-deml.xlsx
pbc_2d_example_colored.png		pbc_2d_example_colored.png
pbc_minimum_image_convention_all_distances.png		pbc_minimum_image_convention_all_distances.png
project-1.png		project-1.png
pt_phase_diagram.png		pt_phase_diagram.png
references.bib		references.bib
spring_diagram.png		spring_diagram.png
stat_thermo_plots.py		stat_thermo_plots.py
tech_plots.py		tech_plots.py
test.txt		test.txt
thermo_plots.py		thermo_plots.py
thermo_system.png		thermo_system.png
types_of_thermo_systems.png		types_of_thermo_systems.png
vacancy_diffusion.png		vacancy_diffusion.png
write_lj_xyz.py		write_lj_xyz.py
zeroth_law.png		zeroth_law.png