fix: resolve polymer placement failures from undersized MC box#3
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…t-of-bounds fallback The box size calculation ignored chain-packing volume, causing the box to be far too small for systems with many chains (e.g., 200 dodecane chains needed ~141 Å but got ~40 Å). Added a packing-fraction-based estimate (volume/0.3)^(1/3) to ensure sufficient space. Also fixed all three fallback placement paths (molecule, polymer, DOP=1) to use a bounded 3D grid within the simulation box instead of an unbounded 2D grid that placed atoms far outside the box boundaries, which would crash LAMMPS. Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
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Summary
Test plan
allatom/dodecane.py(200 chains, dop=6) — reduced from hundreds of placement failures to ≤1system.lt🤖 Generated with Claude Code