Fast and simple way to electronic structure methods.
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Updated
May 28, 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.
Fast and simple way to electronic structure methods.
Virtual chemistry simultaion. Visualization of the behavior of particles in two-dimensional and three-dimensional space.
Repository of the gromacstutorials webpage
An open library for the analysis of molecular dynamics trajectories
Development version of plumed 2
Python toolkit for molecular dynamics analysis
A deep learning package for many-body potential energy representation and molecular dynamics
Molecular simulation in Julia
PQAnalysis is a API/CLI python package for the analysis of MD simulations
MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments
QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine
Graphics Processing Units Molecular Dynamics
Files used for the results presented in my physics undergraduate thesis.
[WIP] A data structure used to describe molecules in computational chemistry, just like numpy in data science
Open source library to work with molecular systems
A performance-oriented prototyping harness for state of the art Molecular Dynamics algorithms
Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
A collection of interactive notebooks to explain concepts of quantum mechanics and related topics
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.