The platform for molecular simulations

Build molecular systems, run simulations, analyze results, and share workflows — all in one place.

Start Building
Geometry Building Draw & pack molecular systems

Why Jungular

Focus on the science, not the infrastructure.

10x

Faster setup

Go from molecule to running simulation in minutes. No cluster provisioning, no LAMMPS compilation, no file format wrangling.

19

Phase protocols

Define complex multi-phase simulation workflows visually. Checkpointing ensures your progress is never lost, even on interruption.

1

Platform for everything

Build, simulate, analyze, and share. Force fields, protocols, and results — all in one place with a built-in marketplace.

Built for molecular dynamics

Every step of the workflow, handled.

Visual Molecule Builder

Design molecular systems directly in the browser. Draw molecules, import structures, and pack simulation boxes — all without touching the command line.

  • SMILES & PDB import
  • Polymer builder with repeat units
  • Monte Carlo box packing
See it in action →
Jungular molecule builder interface showing ibuprofen with force field parameters Jungular workspace with 3D viewer, Python notebook, and radial distribution function plot

Cloud-Native Simulations

Define multi-phase simulation protocols visually — NPT equilibration, temperature ramps, production runs. Submit to the cloud and monitor everything in real time.

  • Multi-phase protocols with visual editor
  • Auto-checkpoint & resume on interruption
  • Live energy, temperature & pressure monitoring
Jungular
Project Jobs Jobs for this project COMPLETED Updated Polymer Equilibration ⚡ SIMULATION PROTOCOL 54.3 NS NPT Initial high te... 300 ps NVT NVT relaxing 3.0 ns NPT Cool down 3.0 ns NPT Cool down 3.0 ns NPT Cool down 3.0 ns NPT Cool down 3.0 ns Job ID: 8e6e3a0d-8bea-437e-87ec-48c5f93c3894 ⏱ TIMING Submitted Mar 29, 11:54 PM Started Apr 10, 01:33 PM Duration 8h 59m ⚙ RESOURCES CPU Cores 8 Memory 14.0 GB Timestep 1 fs Refresh View Script Load Trajectory Download ▾
Submit to Cloud Submitting for: Simulation 1 Job Name test-draw - Simulation 1 SIMULATION PROTOCOL Protocol Template Polymer Equilibration V2 Save 2 NPT Initial high te... 1 ns 3 NPT Cool down 3 ns 4 NPT Cool down 3 ns 5 NPT Cool down 3 ns Preview Script GLOBAL SETTINGS Timestep (fs) 1 Minimize before run 5180 atoms | 19 phases | 52.5 ns | 8 cores | ~13.5 hrs Cancel Save Draft Submit Job

Analyze Results

Explore trajectories with the built-in 3D viewer, run Python notebooks, and build interactive plots — all within the platform.

  • 3D trajectory visualization
  • Built-in Jupyter notebooks & CLI
  • Interactive drag-and-drop plotting
Learn more →
Jungular
3D molecular visualization of polymer system
Simulation 1 Notebook 1 × + Code + Markdown Run All Python Ready ⚡ Simulation 1 [1] # Python Notebook # Use the jungular module import jungular # Example: Get atom count print(f"Atoms: {jungular.get_atom_count()}") Shift+Enter to run cell Atoms: 5180 [2] # Compute radial distribution rdf = jungular.compute_rdf("O", "O", bins=200) jungular.plot(rdf, title="O-O RDF") print(f"Peak at {rdf.peak_r:.2f} Å") r (Å) g(r) O-O RDF Peak at 2.76 Å

Marketplace

Share your structures, force fields, and simulation protocols with the community. Publish for free or earn credits when others download your work.

  • Publish structures & force fields
  • Share simulation protocols
  • Earn credits from downloads
Jungular
Search marketplace... Projects Structures Force Field Dreiding Free Generic force field based on hybridization-dependent... by Jungular ↓ 0 Force Field TraPPE-UA Free Transferable Potentials for Phase Equilibria — United... by Jungular ↓ 0 Force Field PCFF Free Polymer Consistent Force Field. Class 2 with quartic... by Jungular ↓ 0
Publish Structure Upload File From Job Select Job Updated Polymer Equilibration - seed 3 — Mar 29 Structure Type Final Structure After equilibration Input Structure Before simulation Name PMMA Description (optional) Quenching from 600K to 300K Pricing Free Anyone can download $ Earn Credits Earn credits per download Cancel Publish

How it works

Three steps from molecule to insight.

1

Design

Draw or import molecules, assign force fields, and pack your simulation box.

2

Simulate

Submit to AWS cloud compute. Monitor energy, temperature, and pressure in real time.

3

Analyze

Explore trajectories with Python notebooks and interactive visualization tools.

Ready to accelerate your research?

Start running molecular dynamics simulations in the cloud.
Free tier included — no credit card required.

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