Protein molecular dynamics
Prepare PDB structures, solvate systems, run GROMACS or OpenMM on GPU, then review convergence evidence and saved provenance.
GROMACSOpenMM
Apple-silicon beta · 67 MB download
From research goal to
run plan before compute starts.
Prepare structures, choose GROMACS or OpenMM, review wall time and cost, then keep checksums and provenance with the artifacts. Run on your Mac, connect lab infrastructure, or reserve managed GPUs after an estimate.
Community local workflows run without sign-in. This private-beta DMG passes release integrity checks but is not yet Apple-notarized, so macOS may show a security warning.
- Build
- macOS arm64 · 0.1.0
- Size
- 67 MB
- SHA-256
3fd1c5a5…1294f81
RUN PLAN / BASIC MD
Protein stability · 10 ns
Plan checked
01
PreparePDBFixer · pH 7.0
02
Run locallyGROMACS · Apple GPU
03
VerifyChecksums · provenance
EST. WALL TIME 04:07:00
COMPUTE COST $0.00
ARTIFACT MODE LOCAL
01 / WORKFLOWS
A research goal becomes
the launch checklist.
Molsim writes the plan before execution: structure preparation, engine, resources, expected artifacts, and recovery behavior are visible before the job leaves your desktop.
Drug discovery campaigns
Dock compounds, screen libraries, rank binding evidence, and keep screening inputs attached to the results.
Enhanced sampling
Configure PLUMED metadynamics, umbrella windows, replica exchange, and free-energy outputs from the same project.
Design and discovery
Run mutation, enzyme, aptamer, and materials workflows with parameters and evidence preserved for review.
02 / COMPUTE
Choose the machine
before the job leaves.
Your workstation
Run without sign-in, upload, or Molsim infrastructure charge using your installed GROMACS or OpenMM GPU runtime.
Included freeYour lab or cloud
Connect SSH, Slurm, PBS, Kubernetes, AWS, Google Cloud, or Azure while your institution keeps the account and provider bill.
You pay your providerMolsim Cloud
Submit GPU jobs through Google Cloud Batch only after Molsim checks capacity and shows the maximum credit reservation.
Usage credits · beta pending03 / ACCESS
Core local runs are $0.
GPU time stays separate.
Community covers local core workflows. Pro adds advanced workflow automation. Managed cloud jobs use prepaid credits only after a maximum estimate is shown.
PLANWORKFLOWSSEATSPRICE
Molsim Cloud credits1 credit = US$1
Optional and prepaid. Every job shows a maximum estimate before credits are reserved.
04 / DOWNLOAD
Download the 67 MB
Apple-silicon beta.
Community workflows run without an account. The current DMG is Apple-silicon only; Intel Mac, Windows, and Linux packages stay unavailable until their release acceptance tests pass.
macOSApple silicon · v0.1.0 private beta↓
Intel MacBuild and validation pendingSOON
WindowsRelease validation in progressSOON
LinuxRelease validation in progressSOON
05 / QUESTIONS
Clear boundaries
before the first run.
Is the app really free to use?
Yes. Download the 67 MB macOS beta and run Community workflows locally without an account or subscription. Advanced workflow automation requires Pro or Lab.
Does Pro include cloud compute?
No. Pro unlocks advanced workflows. Local and BYOC runs use your hardware or provider account; Molsim Cloud jobs use prepaid credits.
Do you provide the GPUs?
Molsim Cloud will manage GPU jobs through an isolated Google Cloud Batch project. It remains labeled beta pending until live quotas, pricing, recovery, and billing acceptance tests pass.
Can I use my university cluster?
Yes. BYOC adapters support common schedulers and cloud batch systems. Your institution remains the compute owner and pays its provider directly.
How do I install the macOS private beta?
Download the DMG, drag Molsim into Applications, then open it. This build is integrity-tested but not Apple-notarized; if macOS blocks it, stop there and wait for the notarized public build rather than disabling system-wide security protections.
APPLE-SILICON PRIVATE BETA
Keep the science close.
Download Molsimv0.1.0 · 67 MB