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

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

A hierarchical, component based molecule builder

An open library for the analysis of molecular dynamics trajectories

Experiments with expanded ensembles to explore chemical space

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

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

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

Monte Carlo and Molecular Dynamics Simulation Package

Pytorch differentiable molecular dynamics

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.

Tinker9: Next Generation of Tinker with GPU Support

Physical validation of molecular simulations

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

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

[email protected] COVID-19 efforts

Teaching Utility for Classical Atomistic Simulation.

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

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

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

High-performance operations for neural network potentials

HOOMD-blue example scripts.

Packmol - Initial configurations for molecular dynamics simulations

a python package for the interfacial analysis of molecular simulations

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

How to analyze molecular dynamics data with PyEMMA

Python interface of cpptraj

Molecular dynamics simulation software

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

LOOS: a lightweight object-oriented structure analysis library

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

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

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

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

The source of the votca-csg and xtp packages

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

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

the simple alchemistry library

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

A curated list of Python packages related to chemistry

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

🏗 Statistical models for biomolecular dynamics 🏗

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

SchNetPack - Deep Neural Networks for Atomistic Systems

Contact map analysis for biomolecules; based on MDTraj

Public development project of the LAMMPS MD software package

Quantum mechanic mass spectrometry calculation program

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

Modeling molecular ensembles with scalable data structures and parallel computing

Collective variables module for molecular simulation and analysis programs

Weighted Ensemble simulation framework in Python

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

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

Unsupervised learning of atomic scale dynamics from molecular dynamics.

Tinker: Software Tools for Molecular Design

Powerful, efficient particle trajectory analysis in scientific Python.

GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, 2016.x, 2018.x, 2019.x, all with the same Python code) into python scripts.

Molecular simulation in Julia

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.

RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine