Public development project of the LAMMPS MD software package
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Updated
Jun 15, 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
Development version of plumed 2
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
Powerful, efficient particle trajectory analysis in scientific Python.
The ESPResSo package
Collective variables library for molecular simulation and analysis programs
p4vasp, the VASP Visualization Tool
LOOS: a lightweight object-oriented structure analysis library
Enables computations over a set of particles in N-dimensional space
Monte Carlo and Molecular Dynamics Simulation Package
High-performance operations for neural network potentials
Python library written in C++ for calculation of local atomic structural environment
A solar system simulator with Verlet, using OpenGL for displaying.
Tinker9: Next Generation of Tinker with GPU Support
MiniMD Molecular Dynamics Mini-App
Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.
The source of the votca-csg and xtp packages
MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calculations and molecular dynamics simulations of atomistic systems.