diff --git a/package/CHANGELOG b/package/CHANGELOG index 9fe5ab5228b..9e733ebec85 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -25,6 +25,8 @@ Fixes Enhancements * LAMMPSDump Reader use of `continuous` option to stitch trajectories (Issue #3546) + * Add support for reading chainID info from prmtop amber topologies + (PR #4007) Changes * Support for GSD is now limited to version 3.0.1 and above. Alongside this diff --git a/testsuite/MDAnalysisTests/data/Amber/ache.prmtop b/testsuite/MDAnalysisTests/data/Amber/ache.prmtop index 096ff0a652a..168c9786828 100644 --- a/testsuite/MDAnalysisTests/data/Amber/ache.prmtop +++ b/testsuite/MDAnalysisTests/data/Amber/ache.prmtop @@ -1449,64 +1449,6 @@ modified Bondi radii (mbondi) %COMMENT Residue chain ID (chainId) read from PDB file; DIMENSION(NRES) %FORMAT(20a4) A A A A A A A A A A A A A A -%FLAG ATOM_OCCUPANCY -%COMMENT Atom occupancies read from the PDB file -%FORMAT(10F8.2) - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 - 1.00 1.00 -%FLAG ATOM_BFACTOR -%COMMENT Atom temperature factor from the PDB file -%FORMAT(10F8.2) - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 0.00 0.00 %FLAG ATOM_NUMBER %COMMENT Atom serial number from the PDB file %FORMAT(10I8)