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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 3 months ago. Updated about 1 month ago.

Status:
Rejected
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 %.


Related issues

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

History

#1 Updated by Mark Abraham 3 months ago

  • Parent task set to #3283

#2 Updated by Erik Lindahl about 1 month ago

  • Status changed from New to Rejected

WONTFIX.

We've gradually killed all these "convenient" options, because they litter the code with conditionals and since it's not possible to test every single combination for dozens of options it leads to bugs.

At some point we'll likely enable writing of just the final coordinate in a compressed file format (and then you can disable trajectory writing if you just want the end frame), but we won't introduce new optional behaviour :-)

#3 Updated by Eric Irrgang about 1 month ago

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

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