Related Experiment Video
Updated: Jan 11, 2026

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs
Published on: August 9, 2024
EasyHybrid: An Interactive Graphical Environment for Quantum, Classical and Hybrid Simulations with pDynamo3
Jose Fernando R Bachega1,2, Gustavo Hagen2, Carlos Sequeiros-Borja3
1Department of Pharmacosciences, Federal University of Health Sciences of Porto Alegre, 90050-170 Porto Alegre, RS, Brazil.
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.
Related Concept Videos
Three-Dimensional Force System
Equilibrium Conditions for a Particle
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
The Quantum-Mechanical Model of an Atom
Equations of Equilibrium in Three Dimensions
According to the vector equations of equilibrium, the vector sum of all the external forces acting on a body must...
Three-Dimensional Force System:Problem Solving
To solve a three-dimensional force system, first resolve each force into its respective scalar components. Do this using...
pV-Diagrams

