XpongeCPP 0.1.4
·
56 commits
to codex/xpongecpp-v1
since this release
Highlights
- Add Amber Lipid21 with all 16 base residue templates and packaged parameter data.
- Support PGS, SA, and SPM split-residue connection semantics.
- Reuse the PI/phosphoinositide/LysoPL
lipid_extlayer from both Lipid17 and Lipid21. - Reject incompatible ff14SB/ff19SB, GAFF/GAFF2, and Lipid17/Lipid21 combinations before global parameter mutation.
- Preserve torsion-specific four-atom SCEE/SCNB scaling for Lipid21 NB14 terms.
- Keep Xponge-origin and XpongeCPP SPONGE output parity for PSM, SSM, PGS, and AHPI3.
Validation
- 38 targeted XpongeCPP regression tests passed.
- Representative Lipid21 systems match tleap atom, bond, angle, proper, improper, and charge counts.
- Linux x64/ARM64, macOS Intel/ARM64, Windows x64 wheels and the source distribution will be rebuilt by the release workflow.
- Lipid21 parameters, MOL2 templates, manifest, and license are included in wheel and sdist packaging.
Full lipid names such as POPC or PSM are not automatically split; the Amber fragment-residue representation remains required.