Public development project of the LAMMPS MD software package
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Updated
May 21, 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.
Interaction Fingerprints for protein-ligand complexes and more
Development version of plumed 2
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
🚂 Python API for Emma's Markov Model Algorithms 🚂
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, or follow the "Releases" link below.
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials