Changes anticipated to GROMACS 2019 functionality

gmx mdrun -membed

The feature for embedding a protein in a membrane will be retained, but probably in a different form, such as gmx membed.

gmx mdrun -rerun

The feature for computing potential energy quantities from a trajectory will be retained, but probably in a different form, such as gmx rerun and gmx test-particle-insertion.

Integrator .mdp options will only contain dynamical integrators

Energy minimization will be accessed in a differt form, perhaps with gmx minimize and interpret an .mdp field for which minimizer to use. Normal-mode analysis may be accessed with e.g. gmx normal-modes. The command-line help for these tools will thenx be better able to document which functionality is supported when.

Much functionality in trjconv, editconf, eneconv and trjcat

The functionality in such tools is being separated to make it available in composable modules, that we plan to make available as simpler tools, and eventually via the GROMACS API that is under development.

gmx do_dssp to be replaced

This tool is deprecated, because it is problematic for some users to obtain and install a separate DSSP binary, so we plan to replace the implementation at some point with a native implementation, likely based upon xssp, and make it available under a new gmx tool name.

Functionality deprecated in GROMACS 2019

Generation of virtual sites to replace aromatic rings in standard residues

Issue 3254 These are thought to produce artefacts under some circumstances (unpublished results), were never well tested, are not widely used, and we need to simplify pdb2gmx.

gmx mdrun -gcom

This feature sometimes overrides the effects of various .mdp settings in a way that is difficult to understand and report. A user who wants to do communication between PP ranks less often should choose their nst* mdp options accordingly.

Benchmarking options only available with gmx benchmark

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 that suit the respective mdrun and benchmark use cases, so -confout will no longer be required.

gmx mdrun -nsteps

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 record in the log file, and lack of maintenance.

Functionality deprecated before GROMACS 2019

This functionality has been declared as deprecated in previous versions of GROMACS, but has not yet been removed.

The group cutoff scheme

All remaining aspects of the group cutoff scheme will be removed, once a few remaining features (e.g. tabulated interactions, energy-group exclusions, and vacuum simulations) are available with the Verlet scheme. Deprecated in GROMACS 5.1

QM/MM support for ORCA, GAMESS and MOPAC

These interfaces are untested, and no maintainer has been found for them. Deprecated in GROMACS 2018.