lang-cuda

Here are 10 public repositories matching this topic...

Scindices / lammps--lammps

Public development project of the LAMMPS MD software package

status-active lang-python lang-cpp interface-cli role-framework entity-small-molecule interface-api status-published status-packaged-conda scope-focused method-physics domain-molecular-simulation entity-trajectory interface-gpu lang-cuda entity-crystal task-md-engine domain-materials

Updated Jul 28, 2026
C++

Scindices / aqlaboratory--openfold

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

status-active lang-python interface-cli method-deep-learning role-framework domain-structural-biology entity-protein interface-api status-published scope-focused entity-complex interface-gpu lang-cuda task-structure-prediction

Updated Dec 16, 2025
Python

Scindices / openmm--openmm

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

status-active lang-python lang-cpp role-framework entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-physics domain-molecular-simulation entity-trajectory interface-gpu lang-cuda ecosystem-openmm task-md-engine

Updated Jul 27, 2026
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Scindices / gnina--libmolgrid

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

status-active role-library lang-python lang-cpp method-deep-learning domain-cheminformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery entity-complex task-featurization interface-gpu ecosystem-gnina lang-cuda

Updated Nov 3, 2025
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Scindices / deepmodeling--deepmd-kit

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

Updated Jul 29, 2026
Python

Scindices / gromacs--gromacs

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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.

status-active lang-cpp interface-cli role-framework entity-protein entity-small-molecule interface-api status-published status-packaged-conda scope-focused method-physics domain-molecular-simulation entity-trajectory interface-gpu lang-cuda task-md-engine

Updated Jul 29, 2026
C++

Scindices / gnina--gnina

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A deep learning framework for molecular docking

status-active lang-cpp interface-cli method-deep-learning role-application domain-structural-biology entity-protein entity-small-molecule status-published scope-focused domain-drug-discovery task-docking method-physics entity-complex interface-gpu ecosystem-gnina lang-cuda

Updated Jun 29, 2026
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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.