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Feature #3429

Feature #3417: Make modular simulator feature-complete

Implement graph for modular simulator

Added by Pascal Merz 7 months ago. Updated 7 months ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Difficulty:
uncategorized
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Description

Cases requiring the graph struct, namely

  • simulations with Ewald surface correction,
  • simulations using orientation restraints, and
  • any simulation using the GMX_USE_GRAPH environment variable,

are currently disabled in modular simulator.


Related issues

Related to GROMACS - Feature #3430: Implement NMR restraints for modular simulatorNew

History

#1 Updated by Pascal Merz 7 months ago

  • Related to Feature #3430: Implement NMR restraints for modular simulator added

#2 Updated by Berk Hess 7 months ago

I am removing the graph from md.cpp and do_force(), so I think this would not be necessary.

#3 Updated by Pascal Merz 7 months ago

  • Status changed from New to Closed

#4 Updated by Pascal Merz 7 months ago

As graph is now unused in all do_md() thanks to Berk's work, we don't need it in modular simulator either. Cf I9fcba521e85972e7a0d18e348e0330f845c45182

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