79 Open source projects that are alternatives of or similar to mbuild

Tinker: Software Tools for Molecular Design

RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine

Python interface of cpptraj

Tinker9: Next Generation of Tinker with GPU Support

Experiments with expanded ensembles to explore chemical space

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

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

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

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

The source of the votca-csg and xtp packages

Teaching Utility for Classical Atomistic Simulation.

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

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

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

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

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

Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.

Chemoinformatics toolkit with support for inorganic molecules

A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit