Describe your molecular system.
We'll build the box.

Describe your molecular simulation in plain English. Jungular resolves the chemistry, packs the box, assigns the force field, and generates the simulation input — ready to run.

jungular ▸ new build natural language
▸
⏎ to build · ⇧⏎ new line
Try
10×
Faster setup · minutes, not weeks
0
Infrastructure to manage · you write science, we run it
⌬
Marketplace · share structures, force fields, protocols
∑
One platform · build, simulate, analyze, share
§02 · WHY JUNGULAR

Focus on the science, not
the infrastructure.

We took the parts of molecular dynamics that researchers hate — cluster provisioning, engine compilation, file-format wrangling — and made them disappear.

01

Faster setup

From molecule to running job in minutes. No cluster provisioning, no engine compilation, no file-format wrangling.

02

Phase protocols

Define complex multi-phase simulation workflows visually. Checkpointing means your progress survives any interruption.

03

One platform

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

§03 · THE WORKFLOW

Built for molecular
dynamics.

Every step of the workflow, handled — from drawing the first molecule to publishing the final trajectory.

[ 01 ] Build

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 ▸ workspace ▸ polymer-solvent.box geometry · packed
LOADING STRUCTURE…
FIG. 1.1 Real-time visual workspace — drag to rotate the packed polymer/solvent system (170 × 170 × 170 Å). § build.builder
jungular ▸ jobs ▸ polymer-eq-v3 running · 4 / 19 phases
JOB · 8e6e3a0d ⚡ SIMULATING
Polymer Equilibration
52.5 ns · 8 cores · ~13.5 hrs remaining
01NPT300 ps
02NVT3.0 ns
03NPT3.0 ns
04NPT3.0 ns
05NPT3.0 ns
06NPT20 ns
T 298 K P 1.0 atm E_pot -42,180 kcal/mol Δt 1 fs
FIG. 1.2 Multi-phase NPT/NVT protocol editor — 19 phases over 52.5 ns of simulated time. § simulate.protocol
[ 02 ] Simulate

Cloud-native simulations.

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

  • Visual multi-phase protocol editor
  • Auto-checkpoint & resume on interruption
  • Live energy, temperature & pressure monitoring
Submit your first job
[ 03 ] Analyze

Analyze results in-place.

Explore trajectories with the built-in 3D viewer, run Python notebooks, and build interactive plots — all within the platform, no data export required.

  • 3D trajectory visualization
  • Built-in Jupyter notebooks & CLI
  • Drag-and-drop interactive plotting
Learn more
jungular ▸ analyze ▸ notebook python · ready
3D Viewer
Notebook 1
+ new
[1] python · run with ⌘↵ 
# Compute the O–O radial distribution
import jungular
rdf = jungular.compute_rdf("O", "O", bins=200)
jungular.plot(rdf, title="O-O RDF")
→ Peak at 2.76 Å · n_pairs = 18,432
O–O RDF · g(r)
FIG. 1.3 Radial distribution function g(r) plotted with the native Jungular notebook. § analyze.notebook
jungular ▸ marketplace ▸ force fields community-shared
⌕ Search force fields, protocols, structures…
FF
Dreiding
GENERIC · HYBRIDIZATION-DEPENDENT · BY JUNGULAR
FREE
↓ 2,418
FF
TraPPE-UA
UNITED-ATOM · PHASE EQUILIBRIA · BY JUNGULAR
FREE
↓ 1,062
FF
PCFF
POLYMER · CLASS 2 QUARTIC · BY JUNGULAR
FREE
↓ 980
PR
PMMA quench 600→300K
PROTOCOL · 19 PHASES · BY @nmorgan
12 CR
↓ 184
FIG. 1.4 Community-shared force fields and protocols. Peer-reviewable. § share.marketplace
[ 04 ] Share

A marketplace for science.

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

  • Publish structures & force fields
  • Share complete simulation protocols
  • Earn credits from downloads
Browse marketplace
§04 · PROCEDURE

From molecule
to insight.

No DevOps, no compiling, no babysitting clusters. Three steps, one browser tab.

STEP 01 — DESIGN

Design

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

STEP 02 — SIMULATE

Simulate

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

STEP 03 — ANALYZE

Analyze

Explore trajectories with Python notebooks and interactive visualization tools.