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XpongeCPP
XpongeCPP 收录了来自 yuhaosimba 的 3 个 skills，并提供仓库级职业覆盖和站内 skill 详情页。
这个仓库中的 skills
Use when modifying XpongeCPP C++ core, Python bindings, topology, force-field parsing, solvation, assign, or SPONGE export code. Enforces Xponge parity-first implementation, flat C++ data structures, strict safety checks, and no ad-hoc topology rules.
Use when migrating, extending, or testing XpongeCPP Assign and Amber GAFF atom typing against original Xponge, especially for mol2 inputs, AssignRule parity, ring markers, bond markers, and 100-molecule validation sets.
Use when planning or executing migration of an Xponge workflow into XpongeCPP, especially Amber protein-ligand-solvent workflows such as 1KV2+B96. Provides the parity checklist, baseline procedure, implementation order, and acceptance criteria.