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Feature #3433

Feature #3417: Make modular simulator feature-complete

Decide how to handle multisim with modular simulator

Added by Pascal Merz 8 months ago. Updated 8 months ago.

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

GROMACS 2020 uses the legacy code path for all multisims. This includes replica exchange, ensemble restraints, and AWH. It remains to be decided at which level multisim should happen - does it need to be deeply incorporated in the simulator level (as in the legacy implementation), or could (most of) the functionality live outside of the simulator level and communicate via some type of API?


Related issues

Related to GROMACS - Feature #3379: C++ API for simulation input and outputNew

History

#1 Updated by Pascal Merz 8 months ago

  • Description updated (diff)

#2 Updated by Eric Irrgang 8 months ago

  • Related to Feature #3379: C++ API for simulation input and output added

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