Investigate a periodic trajectory-processing anomaly
Investigate a periodic trajectory-processing anomaly: a task in SWE-bench-Science (Harbor dataset). A researcher is using the supplied historical MDTraj snapshot to prepare an archived molecular-dynamics coordinate frame for downstream structural analysis. The input is accepted, its topology and…
The task
A researcher is using the supplied historical MDTraj snapshot to prepare an archived molecular-dynamics coordinate frame for downstream structural analysis. The input is accepted, its topology and periodic-cell metadata are available, and the preparation command produces finite coordinates. However, inspection of the…
Part of OpenMOSS-Team/SWE-bench-Science.