lang-cuda

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

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.

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

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

A deep learning package for many-body potential energy representation and molecular dynamics

Toward High-Accuracy Open-Source Biomolecular Structure Prediction.

AutoDock for GPUs and other accelerators

A deep learning framework for molecular docking

Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, several modifications are introduced to PUResNet program. The pose sampling part is similar as AutoDock Vina combined with a number of modifications.