Bio Mega Server

Dashboard Workspace Tools Jobs

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

AF2Rave

PaperCodeNeed >5GB

Generates diverse protein structures using reduced MSA AlphaFold2

Details Paper Code

Job Name

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EXAMPLES

Sequence *

Readiness

Readiness: Need >5GB
Smoke: not_tested
Artifacts: not_applicable
Production: not_started
Storage: >5
Strategy: large shared SIF/database/model bundle phase
Next: Defer to large-model/database phase or allow larger shared storage bundle.

large model weights, structure DBs, docking/MD assets, or GPU stack likely >5GB

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

BioEmu

Approximate equilibrium distribution

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