GRASP

PaperCodeNeed >5GB

Protein complex structure prediction conditioned on experimental restraints (XL-MS, interface residues)

Readiness

Readiness: Need >5GB
Smoke: passed
Artifacts: passed
Production: deferred_grasp_jax_alphafold_databases_params
Storage: 5-20GB
Strategy: shared python312_slim.sif + tool ext3 overlay
Next: Defer until shared AlphaFold/JAX/OpenMM/MSA-tool stack and GRASP params are staged; then run examples/1DE4 quick benchmark through Slurm and add runner adapter/artifacts.

SOP main-thread triage staged upstream GRASP-JAX revision 9612e94e24a966736fe92f5bbc8dfe7d73a73642 at /media/nik/seagate_nik/bio_server/tools/grasp/source; source is about 55M and includes examples. Production README requires AlphaFold genetic databases, GRASP model weights from OSF, AlphaFold params directory, JAX/JAXLIB CUDA stack, OpenMM/pdbfixer, HH-suite, HMMER, and Kalign. No real Slurm benchmark run because required databases/params/runtime are not staged.