Generation of virtual sites to replace aromatic rings in standard residues
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
-These are thought to produce artefacts under some circumstances
+:issue:`3254` These are thought to produce artefacts under some circumstances
(unpublished results), were never well tested, are not widely used,
and we need to simplify pdb2gmx.
Benchmarking options only available with ``gmx benchmark``
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
-Options such as ``-confout``, ``-resethway``, ``-resetstep`` are not
+:issue:`3255` Options such as ``-confout``, ``-resethway``, ``-resetstep`` are not
intended for use by regular mdrun users, so making them only available
with a dedicated tool is more clear. Also, this permits us to customize
defaults for e.g. writing files at the end of a simulation part in ways
``gmx mdrun -nsteps``
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
-The number of simulation steps described by the .tpr file can be
+:issue:`3256` The number of simulation steps described by the .tpr file can be
changed with ``gmx convert-tpr``, or altered in .mdp file before the
call to ``gmx grompp``. The convenience of this mdrun option was
outweighted by the doubtful quality of its implementation, no clear
Support for 32bit architectures
"""""""""""""""""""""""""""""""
-There are no current or planned large scale resources using 32bit architectures,
+:issue:`3252` There are no current or planned large scale resources using 32bit architectures,
and we have no ability to properly test and evaluate them.
Free-energy soft-core power 48
""""""""""""""""""""""""""""""
-Free-energy soft-core power 48 is almost never used and is therefore deprecated.
+:issue:`3253` Free-energy soft-core power 48 is almost never used and is therefore deprecated.
Functionality deprecated in |Gromacs| 2019
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Generation of virtual sites to replace aromatic rings in standard residues
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
-These are thought to produce artefacts under some circumstances
+:issue:`3254` These are thought to produce artefacts under some circumstances
(unpublished results), were never well tested, are not widely used,
and we need to simplify pdb2gmx.
Benchmarking options only available with ``gmx benchmark``
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
-Options such as ``-confout``, ``-resethway``, ``-resetstep`` are not
+:issue:`3255` Options such as ``-confout``, ``-resethway``, ``-resetstep`` are not
intended for use by regular mdrun users, so making them only available
with a dedicated tool is more clear. Also, this permits us to customize
defaults for e.g. writing files at the end of a simulation part in ways
``gmx mdrun -nsteps``
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
-The number of simulation steps described by the .tpr file can be
+:issue:`3256` The number of simulation steps described by the .tpr file can be
changed with ``gmx convert-tpr``, or altered in .mdp file before the
call to ``gmx grompp``. The convenience of this mdrun option was
outweighted by the doubtful quality of its implementation, no clear