GitHub - azizsimx/Simulation_Methods: Advanced numerical methods and simulations

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Notebooks on numerical methods used in molecular simulation: integrators, sampling techniques and trajectory analysis.

Maintained by Abdul Aziz Mandal · azizsimx.github.io

Name		Name	Last commit message	Last commit date
06-Monte_Carlo.ipynb		06-Monte_Carlo.ipynb
09-Introduction to Fourier Transform using Python 3.ipynb		09-Introduction to Fourier Transform using Python 3.ipynb
10-Eigenvalue problems.ipynb		10-Eigenvalue problems.ipynb
12-LJ-MC-simulation.ipynb		12-LJ-MC-simulation.ipynb
13-LJ-MD-simulation.ipynb		13-LJ-MD-simulation.ipynb
Ising_2D_Monte_Carlo.ipynb		Ising_2D_Monte_Carlo.ipynb
LJ-potential.ipynb		LJ-potential.ipynb
MC_sim_sho.ipynb		MC_sim_sho.ipynb
MD_LJ_PMF_EXP-FIT.ipynb		MD_LJ_PMF_EXP-FIT.ipynb
README.md		README.md
Steepest_Descent.ipynb		Steepest_Descent.ipynb
Vibrational_Spectra.ipynb		Vibrational_Spectra.ipynb
WHAM.ipynb		WHAM.ipynb
butane.gro		butane.gro
butane.ipynb		butane.ipynb
calculate_lennard_jones_potential.ipynb		calculate_lennard_jones_potential.ipynb
cvpack_demo.ipynb		cvpack_demo.ipynb
em.gro		em.gro
harmonic-oscillator.ipynb		harmonic-oscillator.ipynb
lj_vs_pmf4.png		lj_vs_pmf4.png
moonlanding.png		moonlanding.png
noisymusic.wav		noisymusic.wav
pdb2crd.py		pdb2crd.py
pdb2psf.ipynb		pdb2psf.ipynb
potential.ipynb		potential.ipynb
steep-1D-SHO.ipynb		steep-1D-SHO.ipynb
steep-2D-LJ-scaling.ipynb		steep-2D-LJ-scaling.ipynb
steep-2D-SHO.ipynb		steep-2D-SHO.ipynb
vac.xvg		vac.xvg
vac_new.xvg		vac_new.xvg
water_nvt_noPBC.gro		water_nvt_noPBC.gro