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Task #3258

Feature #3114: Improve GPU update-constraints module

Feature #3352: GPU update-constraints feature support

GPU update-constraints: Enable free energy perturbation

Added by Artem Zhmurov 10 months ago. Updated 8 months ago.

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

The only unsupported cases are mass and constrain perturbation, the rest should be allowed. Mass and constraints perturbation should be easy to implement.

Code: https://gerrit.gromacs.org/#/c/gromacs/+/15118/

History

#1 Updated by Artem Zhmurov 8 months ago

  • Tracker changed from Feature to Task
  • Description updated (diff)
  • Assignee set to Artem Zhmurov
  • Target version set to 2021-infrastructure-stable
  • Parent task changed from #2888 to #3114

#2 Updated by Artem Zhmurov 8 months ago

  • Subject changed from Enable free energy perturbation with GPU update to GPU update-constraints: Enable free energy perturbation
  • Parent task changed from #3114 to #3352

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