85 Open source projects that are alternatives of or similar to pytraj

Public development project of the LAMMPS MD software package

a python package for the interfacial analysis of molecular simulations

Unsupervised learning of atomic scale dynamics from molecular dynamics.

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.

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

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

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

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

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

A curated list of Python packages related to chemistry

An open library for the analysis of molecular dynamics trajectories

SchNetPack - Deep Neural Networks for Atomistic Systems

HOOMD-blue example scripts.

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

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

How to analyze molecular dynamics data with PyEMMA

Tinker: Software Tools for Molecular Design

RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine

Comparing Different Clustering Methods and Similarity Metrics on Trajectory Datasets

Crowd behavior analysis is an important field of research in modern world. It has wide applications in surveillance and public safety which are one of the prime social concerns. One way to analyze crowd behavior is obtain crowd movement data and then find out outliers in the individual trajectories to infer any abnormal behavior in the crowd.

Recorded tracks visualization plugin built on Unreal Engine. Airsim compatible.

Reconstruction of complex single-cell trajectories using CellRouter

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.