EasyHybrid: An Interactive Graphical Environment for Quantum, Classical and Hybrid Simulations with pDynamo3

TL;DR

EasyHybrid is a user-friendly tool for running quantum and hybrid simulations in chemistry, making complex tasks easier with a graphical interface.

Contribution

The novelty is an integrated graphical environment for hybrid QC/MM simulations with advanced visualization and analysis tools.

Findings

EasyHybrid supports a wide range of simulations like reaction scans and molecular dynamics.

It offers 3D visualization and interactive editing for large biomolecular systems.

The platform integrates tools for efficient QC/MM setup and trajectory analysis.

Abstract

We present EasyHybrid, a free and open-source graphical
interface
for hybrid quantum chemical/molecular mechanical (QC/MM) simulations
built on the pDynamo3 library. The software provides an intuitive
environment for preparing, inspecting, and editing molecular systems,
while supporting a broad range of simulations, including reaction
coordinate scans, molecular dynamics, normal-mode analysis, Nudged
Elastic Band, and umbrella sampling. Key features include advanced
3D visualization of large biomolecular systems, interactive editing,
flexible atom selection, system pruning for efficient QC/MM setup,
orbital and electrostatic potential surfaces, automated log parsing,
and trajectory analysis. EasyHybrid integrates these tools into a
single platform, offering a familiar yet specialized environment for
quantum chemistry and hybrid QC/MM simulations.

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