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Feature #3286

Feature #3283: Support for the string method with swarms of trajectories in GROMACS

Optionally skip initial coordinates from being written to output coordinates

Added by Oliver Fleetwood about 2 months ago. Updated about 2 months ago.

Status:
New
Priority:
Low
Assignee:
-
Category:
mdrun
Target version:
Difficulty:
uncategorized
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Description

In e.g. the swarms of trajectories methods (see https://redmine.gromacs.org/issues/3283) one wants to start many short simulations from the same initial tpr file. This means that the same initial coordinates is written to the output trajectories for all replicas. It would be nice to disable the first frame from being written. In practice this could reduce the total size of xtc/trr files by up to 50 %.

History

#1 Updated by Mark Abraham about 2 months ago

  • Parent task set to #3283

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