74 Open source projects that are alternatives of or similar to Coronavirus

A package for atom-typing as well as applying and disseminating forcefields

Weighted Ensemble simulation framework in Python

Python interface of cpptraj

sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model

Folding@home GPU benchmark

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

Quantum mechanic mass spectrometry calculation program

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

Molecular dynamics simulation software

UF3: a python library for generating ultra-fast interatomic potentials

quantum-dynamics-hub.github.io/libra/index.html

Development version of plumed 2

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

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

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

Contact map analysis for biomolecules; based on MDTraj

Tinker: Software Tools for Molecular Design

Modeling molecular ensembles with scalable data structures and parallel computing

Unsupervised learning of atomic scale dynamics from molecular dynamics.

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

AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations

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

A curated list of Python packages related to chemistry

🚂 Python API for Emma's Markov Model Algorithms 🚂

MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules

Teaching Utility for Classical Atomistic Simulation.

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

HOOMD-blue example scripts.

A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

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

HMM implementation featuring Deal.II (FE) and LAMMPS (MD)

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.

A hierarchical, component based molecule builder

a python package for the interfacial analysis of molecular simulations

High-performance operations for neural network potentials

How to analyze molecular dynamics data with PyEMMA

Pytorch differentiable molecular dynamics

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

Packmol - Initial configurations for molecular dynamics simulations

RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine

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

Monte Carlo and Molecular Dynamics Simulation Package

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

Tinker9: Next Generation of Tinker with GPU Support

Physical validation of molecular simulations

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

Tool to build force field input files for molecular simulation.

Experiments with expanded ensembles to explore chemical space

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

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.

Tensorflow + Molecules = TensorMol

Enables computations over a set of particles in N-dimensional space

The chemistry library you were waiting for

An open library for the analysis of molecular dynamics trajectories

MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

the simple alchemistry library

Public development project of the LAMMPS MD software package

SchNetPack - Deep Neural Networks for Atomistic Systems

The source of the votca-csg and xtp packages