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chem-ga-2600

Notebooks for NYU Statistical Mechanics

cpp_examples

This repository contains the examples of c++ in my lecture

cvxbook_additional_exercises

Additional exercises and data for EE364a. No solutions; for public consumption.

e_cal

energy_distribution

examples

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.

handson-ml2

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.

ipython

Official repository for IPython itself. Other repos in the IPython organization contain things like the website, documentation builds, etc.

jupyter

Jupyter metapackage for installation, docs and chat

lipid_order

磷脂结构表征

mmtools

Some collected tools for molecular simulation pipelines

parsl-tutorial

Tutorial to demonstrate the use of Parsl

pycolloidomer_2023

This repository contains the python framework for performing MD simulations to study self-assembly of droplets with mobile binders. A crucial element of our model is dynamic binding and unbinding where kinetics are tunable, and can depend on external factors such as temperature, implemented as an open-source custom plugin to HOOMD-Blue.

quench_paper_2023

quench_project

This repository contains the python framework for performing quench simulations using LAMMPS.

sequencegenerator

software-development

A primer on software development best practices for computational chemistry

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

understanding-analysis-abbott-solutions

Unofficial solutions to Understanding Analysis by Stephen Abbott

visualstudio

GitHub Extension for Visual Studio

wham