80 Open source projects that are alternatives of or similar to NNPOps

Tinker: Software Tools for Molecular Design

Tinker9: Next Generation of Tinker with GPU Support

Modeling molecular ensembles with scalable data structures and parallel computing

Monte Carlo and Molecular Dynamics Simulation Package

Molecular simulation in Julia

🚂 Python API for Emma's Markov Model Algorithms 🚂

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

Qball (also known as [email protected]) 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.

Variational Autoencoder for Dimensionality Reduction of Time-Series

Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations

An open library for the analysis of molecular dynamics trajectories

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

Folding@home GPU benchmark

[email protected] COVID-19 efforts

Weighted Ensemble simulation framework in Python

a python package for the interfacial analysis of molecular simulations

Development version of plumed 2

A CUDA project for Molecular Dynamics, Brownian Dynamics, Hydrodynamics... intended to simulate a very generic system constructing a simulation with modules.

Fermi quantum chemistry program

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

Molecular dynamics simulation software

HOOMD-blue example scripts.

Notebook-integrated tools for molecular simulation and visualization

ls1-MarDyn is a massively parallel Molecular Dynamics (MD) code for large systems. Its main target is the simulation of thermodynamics and nanofluidics. ls1-MarDyn is designed with a focus on performance and easy extensibility.

How to analyze molecular dynamics data with PyEMMA

End-To-End Molecular Dynamics (MD) Engine using PyTorch

😎 A curated list of awesome Molecular Dynamics libraries, tools and software.

Collective variables module for molecular simulation and analysis programs

Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbour lists, etc.

LOOS: a lightweight object-oriented structure analysis library

Tensorflow + Molecules = TensorMol

the simple alchemistry library

Quantum mechanic mass spectrometry calculation program

Public development project of the LAMMPS MD software package

The chemistry library you were waiting for

Unsupervised learning of atomic scale dynamics from molecular dynamics.

A Python library and command line interface for automated free energy calculations

pyiron - an integrated development environment (IDE) for computational materials science.

A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD

Pytorch differentiable molecular dynamics

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

A curated list of Python packages related to chemistry

Physical validation of molecular simulations

SchNetPack - Deep Neural Networks for Atomistic Systems

The ESPResSo package

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

Packmol - Initial configurations for molecular dynamics simulations

A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.

Universal extensible molecular simulation engine

Powerful, efficient particle trajectory analysis in scientific Python.

RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine

Tool to build force field input files for molecular simulation.

Contact map analysis for biomolecules; based on MDTraj

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

🏗 Statistical models for biomolecular dynamics 🏗

Python interface of cpptraj

Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM