Support up to 2 character chain IDs for PDB files.#1175
Merged
drroe merged 14 commits intoAmber-MD:masterfrom Mar 27, 2026
Merged
Support up to 2 character chain IDs for PDB files.#1175drroe merged 14 commits intoAmber-MD:masterfrom
drroe merged 14 commits intoAmber-MD:masterfrom
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added 14 commits
March 19, 2026 08:12
…termining priority for chirality
…cate at arbitrary size. Read/write large chain IDs. Warn about large chain IDs in parm.
…ng PDBs (differentiates 1 char chain IDs better)
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V7.6.0. Related to #1171. Since hybrid36 is now supported, should also support writing extended (2 character) chain IDs for large PDB files. The
pdbchainkeyword can be used when writing PDBs to force cpptraj to adhere to the PDB V3 (single character chain ID) standard.Note: the 2 character chain IDs are currently only supported for ATOM/HETATM records, not LINK or SSBOND.
Updates the manual for the
pdbchain,hybrid36, andwrapnumberskeywords.This will probably be the last commit (barring any needed bugfixes) before the AmberTools 26 release.