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Release v2.11.5
Fixed
-
A ring cure relaxed and equilibrated against the wrong topology. Gromacs reads
the topology from disk;form_ringschanges it only in memory and writes nothing.
close_ringswrites one per ladder stage, so after the rings were formed the newest
file on disk was still the ladder topology --- restraints in place at
kb = 3e5, and the new C-N bonds not yet present.relaxandequilibrateboth
grompp'd against it. Onlysettleand the ladder itself wrote what they ran.Counted on one iteration of 89 rings:
ringclose-1-6.topcarries 267 type-6
restraints, exactly 3 per ring, and 11880 bonds; the post-formationring-1.tophas
0 restraints and 12147 bonds. The command issued was
grompp -c ringrelax-1-npt.gro -p ringclose-1-6.top--- current coordinates against a
stale topology, because each mdrun refreshes the coordinate file and nothing refreshed
the topology.So for the whole 100 ps equilibration the rings were held together by restraints
rather than bonded, with the ladder ending around 0.229 nm against its 0.150 nm
target, meaning those restraints were still loaded. Successful runs carried a
Harmonic Pot. term of 2.1e5 kJ/mol throughout. One failure reached 775 K in a 300 K
stage at -57429 bar with 1809 LINCS warnings, which is that restraint energy coming
out.Every MD stage now writes the topology it is about to run.
relaxhas had this
defect since the ring cure was introduced, andequilibratesince 2.11.4, so box
and density traces from any ring-cure build to date are not trustworthy and need
re-measuring. Conversion, ring counts and the threading filter are unaffected ---
all are decided before this stage runs.