Molecular dynamics, from structure to result, in one app.
Scilexa is a Windows app that brings your whole simulation workflow together. Build the structure, run it on your HPC cluster, watch it progress, and analyse the results without writing scripts or juggling tools.
In development. Early access opens with our first prototype.
Running a simulation today means juggling a dozen tools
Going from a structure file to a publication-ready figure can take more than a dozen separate steps, each with its own software, file format and terminal command.
- Files in every formatConverting structures into the data files your engine expects, by hand.
- Scripts for everythingInput files and Slurm job scripts rewritten for every new run.
- Constant cluster adminLogging in, copying files up and down, resubmitting jobs that failed.
- Folders that get messyErrors and trial runs pile up until nobody can tell which result came from which input.
- Analysis from scratchRewriting the same RDF or MSD script for each project.
- Hard to work as a groupNo simple way to share progress, files and results with collaborators.
One workflow, four stages
Every step of a molecular dynamics study, connected inside a single project.
- 1
Build
Import or generate structures, modify and pack them, and create input files from a few parameters.
- 2
Run
Connect to your HPC cluster and submit with one click. Files move in the background.
- 3
Monitor
Follow progress live. Results come back to your PC when the job finishes.
- 4
Analyse
Visualise trajectories, run common analyses with one click, or use built-in Jupyter notebooks.
Built for how research groups actually work
Designed by researchers who run these simulations themselves.
AI assistance where it helps
Describe the system you want to simulate, get help with unusual input files, and have failed jobs diagnosed and resubmitted.
Organised, reproducible projects
Every result stays linked to its input files, model version, parameters, logs and analysis, so runs are easy to compare.
Collaboration built in
Share files and results, compare runs and discuss progress with your group in one place.
Guided for beginners, open for experts
A simple step-by-step path for new users, with full control over inputs and scripts for experienced ones.
Help shape the first version
We’re building our first prototype now. If you run molecular dynamics on an HPC cluster, tell us about your workflow and we’ll invite you to try it early.