Public development project of the LAMMPS MD software package
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Updated
Jul 18, 2024 - C++
Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system.
Public development project of the LAMMPS MD software package
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
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Folding@home COVID-19 efforts
A curated list of Python packages related to chemistry
SchNetPack - Deep Neural Networks for Atomistic Systems
An open library for the analysis of molecular dynamics trajectories
NequIP is a code for building E(3)-equivariant interatomic potentials
End-To-End Molecular Dynamics (MD) Engine using PyTorch
Graphics Processing Units Molecular Dynamics
Molecular simulation in Julia
pyiron - an integrated development environment (IDE) for computational materials science.
Development version of plumed 2
Interaction Fingerprints for protein-ligand complexes and more
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
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The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http:https://open-forcefield-toolkit.readthedocs.io
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Training neural network potentials