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Default mdp files from the official gromacs tutorials #9

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adamhospital opened this issue Jun 15, 2022 · 6 comments
Open

Default mdp files from the official gromacs tutorials #9

adamhospital opened this issue Jun 15, 2022 · 6 comments
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@adamhospital
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grompp (and grompp + mdrun) wrapper/s should use the official mdp files from the gromacs tutorials:
https://gitlab.com/gromacs/online-tutorials/md-intro-tutorial/-/tree/main/data/input

They have separated mdp files for amber and charmm, min, nvt, npt and md (free).

@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 PauAndrio reopened this Sep 8, 2023
@PauAndrio
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The common module mdp_preset:
mdp_creation
Should be modified

@github-actions github-actions bot removed the stale label Sep 9, 2023
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github-actions bot commented Oct 9, 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 Oct 9, 2023
@gbayarri gbayarri reopened this Oct 16, 2023
@github-actions github-actions bot removed the stale label Oct 17, 2023
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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 Nov 16, 2023
@gbayarri gbayarri reopened this Nov 24, 2023
@github-actions github-actions bot removed the stale label Nov 25, 2023
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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 Dec 25, 2023
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