Changes anticipated to GROMACS 2020 functionality¶
Functionality deprecated in GROMACS 2020¶
Support for 32bit architectures¶
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.
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These are thought to produce artefacts under some circumstances (unpublished results), were never well tested, are not widely used, and we need to simplify pdb2gmx.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
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
that suit the respective mdrun and benchmark use cases, so -confout
will no longer be required.
gmx mdrun -nsteps
¶
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
record in the log file, and lack of maintenance.