Official nodes and workflows for Salpa
Salpa Hub is BoundaryComputing’s own collection of scientific nodes and workflows — built, tested, and maintained by us. Download them straight into Salpa and run: ready-made, reproducible, and free.
Real, runnable packages — not a list of links.
Salpa Hub is not a directory of external tools or a community index. Every entry is a first-party package we build and maintain — self-contained, with explicit inputs and outputs and its own pinned environment — so a method arrives as a precise, runnable artifact you open and run, not a page of setup instructions.
Built and maintained by BoundaryComputing.
A first-party set of real chemistry and MD workflows, built on published, peer-reviewed tools and maintained by us. More land as the curriculum grows.
Take a metal complex to a QM-derived AMBER force field and an MD-ready topology. metalparm-vwf wires the EasyParm parameterization pipeline together with metallopeptide fragment-fusion as 20 visual nodes — bonded parameters come from a real QM Hessian via the Modified Seminario method, not estimated.
Parameterize a cofactor once, then reuse it across peptide sequences. Handles heavy metals (auto ECP for Sn, Ru, Pt…); the QM step runs locally or on an HPC cluster.
Docking of metal complexes: receptor and ligand prep, metal-aware QM charges, and AutoDock — the MetalDock pipeline as nodes.
View on GitHub ↗Automated protein preparation for MD — homology modeling (ProMod3), protonation, solvation and ionization, and staged GROMACS minimization: a PDB in, an MD-ready system out.
View on GitHub ↗A tiny 3-node pipeline — the quickest way to see how nodes wire together and pass data.
View on GitHub ↗Every package is free — never paywalled. Licensing is per package (see LICENSING.md): metalparm-vwf is LGPL-2.1, pdbmdauto and hello-world are MIT, and metaldock-vwf is academic / non-commercial while it depends on MGLTools.
One open format — run it, learn it, build on it.
Every package installs into Salpa in a few clicks from the built-in Marketplace. And because each one is a plain, open folder, it is also yours to read, learn from, and adapt.
Install and run, no setup
Open the Marketplace, add the Hub, and Install. Salpa fetches the package and its pinned environment; open the workflow and run. Heavy steps go to Salpa Compute.
See exactly how it works
Nothing is hidden. Every node is a readable folder with explicit inputs and outputs, and its docs open right inside the app. Guided demos and trainings are on the way.
Make it yours, locally
It’s the same open format all the way down. Import a local folder to hack on it live, fork a package, or wrap any tool as a node — no lock-in.
New packages as our methods mature.
Every package here began as real research, and the collection grows as we validate and package more of our work. We build deliberately — so we would rather add what people actually need. Tell us the visual workflows you want to have, and it might be next.
Open the Hub in Salpa.
Every package is free and open — built and maintained by us, installed into Salpa over the network, no account needed. Heavy workflows run on Salpa Compute.