Open source library to work with molecular systems
-
Updated
May 21, 2024 - Python
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.
Open source library to work with molecular systems
Development of high-throughput structure generation and MD for NREL polymers projects
Polymer-Oriented LibrarY of Monomer-Expression Rules and In-silico Synthesis Tools
Standard molecular dynamics and metadynamics simulations of the Recoverin protein.
Config file generator for easier simulations with the Nanoscale Molecular Dynamics (NAMD) software.
Set of tools to generate a multi-eGO force field to perform molecular dynamics simulations
The ESPResSo package
Python toolkit for molecular dynamics analysis
Neural network potentials
Public development project of the LAMMPS MD software package
A performance-oriented prototyping harness for state of the art Molecular Dynamics algorithms
Development version of plumed 2
A collection of interactive notebooks to explain concepts of quantum mechanics and related topics
⚡ A package to automate quantum mechanical calculations and molecular dynamics simulations of drugs.
Analyzation of Molecular Dynamic Trajectories - PQ
Fast and simple way to electronic structure methods.
the simple alchemistry library
A deep learning package for many-body potential energy representation and molecular dynamics
[WIP] A data structure used to describe molecules in computational chemistry, just like numpy in data science
RPMD and rate constant calculations on black-box potential energy surfaces