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dft

A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e. near an infinite hard or soft wall.

fssh

Python implementation of Tully's Fewest Switches Surface Hopping

indus

Implements the INDUS method for several probe volume geometries.

ising

A C++ program for simulating the 2D Ising model using classical Monte Carlo method. External magnetic field is introduced. Spontaneous magnetization is observed below the transition temperature. Hysteresis loop for magnetization versus external field emerges below the transition temperature.

ising-model

A python script that uses the metropolis algorithm to simulate a 2D Ising lattice

libra-code

lizhuzh.github.io

:triangular_ruler: Jekyll theme for building a personal site, blog, project documentation, or portfolio.

md-simulation-files

These are the input files for MD simulation in Gromacs 5.0+

methaneethanedcmodels

Simulation Input Files for Dielectric-corrected (DC) models of liquid methane and ethane. See https://arxiv.org/abs/2011.12481 for details.

mmtools

Some collected tools for molecular simulation pipelines

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

phaseseparation

Python Code for Interactively Investigating Flory-Huggins Model

prog_practices_demo

Repository accompanying the Patel Group tutorial on good programming practices.

pytorch-beginner

pytorch tutorial for beginners

sampl9

tutorials_dftb_plus

Tutorials with density functional tight-binding (DFTB+) package