The book "Performance Analysis and Tuning on Modern CPU"

Efficient And Fully Differentiable Extended Tight-Binding

SciPy library main repository

A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4

This is the Rust course used by the Android team at Google. It provides you the material to quickly teach Rust.

OpenMM plugin to interface with XTB

CREST - A program for the automated exploration of low-energy molecular chemical space.

CUDA Core Compute Libraries

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation

NequIP is a code for building E(3)-equivariant interatomic potentials

High level API for using machine learning models in OpenMM simulations

HydroDock is a protocol for calculation of hydrated target-ligand complexes. The protocol produces the complexes from scratch, using the structures of unbound target, ligand and water molecules as …

3D-CNN based water position prediction method

Tool to predict water molecules placement and energy in ligand binding sites

Simulation-Enabled Estimation of Kinetic Rates - Version 2

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

An open source Python framework for transition interface and path sampling calculations.

Python program for automating the "Aimless Transition Ensemble Sampling and Analysis" (ATESA) aimless shooting workflow on PBS/TORQUE or Slurm.

An Online Deep Learning Interface for HPC programs on NVIDIA GPUs

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

Fast continuum solvation based on domain decomposition

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

Development version of plumed 2

Public development project of the LAMMPS MD software package

Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

Differentiable, Hardware Accelerated, Molecular Dynamics

An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.