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Default mdp files from the official gromacs tutorials #9
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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. |
This issue was closed because it has been inactive for 14 days since being marked as stale. |
The common module mdp_preset: |
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. |
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. |
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. |
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).
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