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Scientific software and databases

Common scientific software is preinstalled and ready to run

Software, model weights and databases for molecular simulation, structure prediction, bioinformatics and AI training are preinstalled by domain and self-tested on GPUs before delivery. The agent runs the computation and analyzes the results, and installs any missing tools in the workspace.
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Preinstalled domains

Molecular simulation · Bioinformatics · AI computing

GROMACS, LAMMPS, OpenMM, ColabFold, Scanpy, PyTorch and more.

How it works

01

Molecular simulation and free energy

GROMACS 2026.3 GPU build, LAMMPS, OpenMM, AmberTools, ACPYPE, RDKit and MDAnalysis cover system preparation, simulation, trajectory analysis and free-energy calculations.

  • GROMACS
  • LAMMPS
  • OpenMM
02

Structure prediction and bioinformatics

ColabFold 1.6.3 with AlphaFold2 weights, samtools, BWA, STAR, Salmon, BLAST, MMseqs2 and Scanpy cover structure prediction, alignment, variant calling and single-cell analysis.

  • ColabFold
  • Scanpy
  • STAR · Salmon
03

Self-tested before delivery, reproducible after

Each environment runs a real computation on a GPU as a self-test. The agent keeps input files, parameters, logs and results so runs can be repeated.

  • GPU self-test
  • Pinned versions
  • Run records

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