《现代量子化学》汉化版

Solutions for Modern Quantum Chemistry, Szabo & Ostlund

Colab Notebooks covering deep learning tools for biomolecular structure prediction and design

Making Protein Design accessible to all via Google Colab!

User friendly and accurate binder design pipeline

Collection of 'compound scripts' for use with the ORCA quantum chemistry software

Code for running RFdiffusion

Tutorials, cheat sheets, and other resources for computational methods for protein design.

Automated Hypothesis Testing with Agentic Sequential Falsifications

Combining Psi4 and Numpy for education and development.

Systematic force field optimization.

Resources for teaching quantum chemistry courses in Bonn

C++ Programming Tutorial in Chemistry

Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).

Tool for finding atomic environments in crystal structures

Example LAMMPS scripts for computing Interfacial Free Energies via Einstein Crystals

CmuMD implementation for PLUMED2

Constant Chemical Potential Molecular Dynamics Simulations

Tutorial: Crystallization of silicon using enhanced sampling simulations

Site-Occupancy Disorder (SOD)

Course material on scientific software development for researchers in earth and planetary surface processes

A swiss army knife to generate proton-disordered ice structures.

This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.

Generalized 2D Correlation Spectroscopy by Python

A simple matlab code to compute the structure factor S(q) from pair correlation function g(r)