NMR restraints not working in modular simulator
The NMR restraints are not properly working using modular simulator, but are not explicitly excluded from using the new code path.
- Are not working when time-averaging is used (because t_history is disabled), will cause an error for accessing a nullptr (no wrong results possible).
- Works correctly when no time-averaging is used, but output only happens on nstenergy steps (results are correct, but output might not be as expected).
- Are never working - they depend on a t_graph object, which is currently disabled in modular simulator. Will cause an error (assertion in debug mode, access to nullptr in non-debug mode), no wrong results possible.
- Also, time-averaging would not work as a t_history object is missing.
- Output would currently only happen on nstenergy steps.
As the required amount of additional functionality (t_history, t_graph, energy printing) is relatively large, I suggest to disable distance and orientation restraints from being used with modular simulator for GROMACS 2020 and plan to properly implement this functionality for modular simulator in GROMACS 2021.