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Release v2.10.1
Fixed
-
Asking for
pme: gpuorupdate: gpuinmdrun_optionsstopped the
build at its first minimization. The same options go to everymdrun,
and GROMACS refuses both tasks on a GPU without a dynamical integrator.
For minimization stages they now becomeauto, and so doesbonded, which
hasn't been checked with a minimizer. Dynamics gets the options unchanged. -
The parameterization summary undercounted and named the wrong place.
It was printed before the symmetry-, chain- and second-shell-derived
templates were built, so a run that reused 29 templates reported 11. It
also always named~/.htpolynet, even whenHTPOLYNET_CACHEpointed
elsewhere. It now comes after every template exists, reports "N of M
reused", and names the library and cache actually searched.
Changed
- The "percolation not assessed" message says when it means "cannot
assess". It read as though the outcome were always the correct answer
for a linear polymer, with the multi-residue crosslinker case as an aside.
For example 2 that aside is the actual situation: bis-GMA crosslinks
through junctions a residue-level count cannot see. Noticed by a sweep of
the shipped examples.