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32 search results found

Deepmd Kit ⭐ 1,303

A deep learning package for many-body potential energy representation and molecular dynamics

Mdanalysis ⭐ 1,154

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Awesome Python Chemistry ⭐ 971

A curated list of Python packages related to chemistry

NequIP is a code for building E(3)-equivariant interatomic potentials

Powerful, efficient particle trajectory analysis in scientific Python.

Best Of Atomistic Machine Learning ⭐ 203

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Allegro ⭐ 169

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Variational Autoencoder for Dimensionality Reduction of Time-Series

LOOS: a lightweight object-oriented structure analysis library

Universal extensible molecular simulation engine

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

The Open Free Energy toolkit

Mdbenchmark ⭐ 67

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

Biosimspace ⭐ 64

Code and resources for the EPSRC BioSimSpace project.

Litmatter ⭐ 55

Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

In silico chemical library engine for high-accuracy chemical property prediction

Biosimspace ⭐ 48

An interoperable Python framework for biomolecular simulation.

Q6 Repository -- EVB, FEP and LIE simulator.

Pycgtool ⭐ 30

Generate coarse-grained molecular dynamics models from atomistic trajectories.

[WIP] A data structure used to describe molecules in computational chemistry, just like numpy in data science

Quantum mechanic mass spectrometry calculation program

mdciao: Analysis of Molecular Dynamics Simulations Using Residue Neighborhoods

Teaching Utility for Classical Atomistic Simulation.

Pygromostools ⭐ 15

This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.

Moleculardynamics ⭐ 14

Simple Molecular Dynamics code for Discovery-Driven approach to real gas properties.

Command line interface for MDAnalysis

This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles

Create, use, and analyze machine learning potentials within the many-body expansion framework.

Scripts to prepare and analyze molecular dynamics simulations

QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT

MDMS: Molecular Dynamics Made Simple; Python program facilitating performing Molecular Dynamics simulations of proteins

Livecomsjournal.github.io ⭐ 6

Content for policy/instructional pages of the Living Journal of Computational Molecular Science (LiveCoMS)

Related Searches

Python Molecular Dynamics (230)

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