Molecular Dynamics topic
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.
vde
Variational Autoencoder for Dimensionality Reduction of Time-Series
hoomd-blue
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
examples
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...
freud
Powerful, efficient particle trajectory analysis in scientific Python.
TensorMol
Tensorflow + Molecules = TensorMol
lumol
Universal extensible molecular simulation engine
chemlab
The chemistry library you were waiting for
Molly.jl
Molecular simulation in Julia
msmbuilder
:building_construction: Statistical models for biomolecular dynamics :building_construction:
NBodySimulator.jl
A differentiable simulator for scientific machine learning (SciML) with N-body problems, including astrophysical and molecular dynamics