molclaw-openawsem-tool

You can extract representative PDB frames from OpenAWSEM trajectories using multiple backends like mdtraj or mdanalysis, selecting evenly spaced or time-specified frames to facilitate downstream ensemble analysis and structure screening.

Yes, you can run OpenAWSEM coarse-grained simulations by accepting PDB inputs or simulation directories, configuring steps, temperature, platform, and GPU selection to execute annealing or NVT workflows for protein folding studies.

Automating coarse-grained protein simulation involves running OpenAWSEM workflows with configurable parameters and automatically detecting trajectory and topology files to extract representative frames, eliminating manual trajectory handling for structure screening.

OpenAWSEM supports both annealing and NVT simulation modes for coarse-grained protein workflows, allowing configurable steps and temperature settings to produce simulation outputs suitable for structure screening and folding studies.

You must download all structure files after running an OpenAWSEM simulation because the Skill requires mandatory post-run download of all structure outputs to ensure reproducibility and local verification of the generated trajectory frames and metadata.