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Bug #3388

NMR restraints not working in modular simulator

Added by Pascal Merz about 2 months ago. Updated about 1 month ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

The NMR restraints are not properly working using modular simulator, but are not explicitly excluded from using the new code path.

Distance restraints

  • 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).

Orientation restraints

  • 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.

Proposed solution

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.

Associated revisions

Revision 3ccb0ef1 (diff)
Added by Pascal Merz about 1 month ago

Use legacy code path for NMR restraints (modular simulator)

Fixes #3388

Change-Id: I03db8af35d71c7405716e73516c4235fc089334c

History

#1 Updated by Pascal Merz about 1 month ago

  • Status changed from New to Fix uploaded
  • Private changed from Yes to No

#2 Updated by Anonymous about 1 month ago

  • Status changed from Fix uploaded to Resolved

#3 Updated by Paul Bauer about 1 month ago

  • Status changed from Resolved to Closed

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