Bio Mega Server

GPU backend: Boltz-2 submits through the Slurm/Singularity runner adapter. Other tools stay visible until their adapters are configured.

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Molecular Dynamics

BioEmu

PaperCodeNeed >5GB

Approximate equilibrium distribution

Details Paper Code

Job Name

Log in to submit jobs to the Slurm backend.

EXAMPLES

Sequence *Number of Samples Filter out unphysical structures Relax sidechains

Readiness

Readiness: Need >5GB
Smoke: passed
Artifacts: passed
Production: not_started
Storage: >5
Strategy: large shared SIF/database/model bundle phase
Next: Stage BioEmu runtime/model assets in shared storage, create SIF if needed, define a small sampling benchmark, wire adapter, and validate through Slurm/API.

2026-07-17T13:13:16+08:00 SOP Need >5GB batch: remains Need >5GB. Generic smoke is not production evidence; no BioEmu model/runtime assets or Slurm validation are staged under the shared asset root.

GROMACS

Simulate protein only or protein-ligand interactions using GROMACS force field

Molecular Dynamics

Membrane Protein MD (GROMACS)

Simulate membrane proteins embedded in lipid bilayers using GROMACS with CHARMM36 force field

Molecular Dynamics

OpenMM MD

Simulate protein only or protein-ligand interactions using AMBER force field

Molecular Dynamics

MM/GB(PB)SA

Calculate protein-ligand or protein-protein binding free energy using Molecular mechanics/Generalized-Born (Poisson-Boltzmann) surface area

Molecular Dynamics

Relative Binding Free Energy

Relative energy of protein-ligand complexes

Molecular Dynamics