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mdrun wrapper trr optional #8

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adamhospital opened this issue Jun 15, 2022 · 3 comments
Closed

mdrun wrapper trr optional #8

adamhospital opened this issue Jun 15, 2022 · 3 comments

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@adamhospital
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Make output_trr_path optional in mdrun. Nowadays trr is almost not used.
@gbayarri gbayarri transferred this issue from bioexcel/biobb_md May 4, 2023
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github-actions bot commented Jun 4, 2023

This issue is stale because it has been open for 30 days with no activity. If there is no more activity in the following 14 days it will be automatically closed.

@github-actions github-actions bot added the stale label Jun 4, 2023
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This issue was closed because it has been inactive for 14 days since being marked as stale.

@PauAndrio
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Sorry, as far as I know there's no way to avoid Gromacs to create the TRR file.

Even if the user does not specify the output_trr_path which, right now, is not mandatory in the biobb_mdrun block. Gromacs is still going to create the trr file using a generic name.

@PauAndrio PauAndrio removed the stale label Sep 8, 2023
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@PauAndrio @adamhospital