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task-md-engine

Here are 9 public repositories matching this topic...

Scindices / choderalab--openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

status-active role-library lang-python entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-physics method-statistics domain-molecular-simulation entity-trajectory ecosystem-openmm task-md-engine task-free-energy

Updated Jan 7, 2026
Python

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 / openmm--openmm-ml

High level API for using machine learning models in OpenMM simulations

status-active role-library lang-python method-deep-learning entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-physics domain-molecular-simulation entity-trajectory ecosystem-openmm task-md-engine task-ml-potential

Updated Jul 17, 2026
Python

Scindices / openmm--openmm-torch

OpenMM plugin to define forces with neural networks

status-active lang-python lang-cpp method-deep-learning role-plugin entity-protein entity-small-molecule interface-api status-published status-packaged-conda scope-focused method-physics domain-molecular-simulation entity-trajectory interface-gpu ecosystem-openmm task-md-engine task-ml-potential

Updated Jun 24, 2026
C++

Scindices / torchmd--torchmd

End-To-End Molecular Dynamics (MD) Engine using PyTorch

status-active lang-python method-deep-learning role-framework entity-small-molecule interface-api status-published status-packaged-pypi scope-focused method-physics domain-molecular-simulation entity-trajectory interface-gpu task-md-engine task-ml-potential

Updated Apr 21, 2026
Python

Scindices / openmm--openmm

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
C++

Scindices / jax-md--jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

status-active lang-python method-deep-learning role-framework entity-small-molecule interface-api status-published status-packaged-pypi scope-focused method-physics domain-molecular-simulation entity-trajectory interface-gpu entity-crystal task-md-engine task-ml-potential

Updated Jul 26, 2026
Jupyter Notebook

Scindices / gromacs--gromacs

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 / deepmodeling--deepmd-kit

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

Updated Jul 29, 2026
Python

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