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gmx genion input ndx + enable group selection #14

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adamhospital opened this issue Dec 23, 2020 · 7 comments
Open

gmx genion input ndx + enable group selection #14

adamhospital opened this issue Dec 23, 2020 · 7 comments
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@adamhospital
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gmx genion bb needs a new optional input: input_ndx_path, to be able to use custom groups where to add the ions (e.g. second water shell). Besides, a new property should be included, enabling group selection (now hardcoded to SOL).

@PauAndrio
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input_ndx_path --> Testing

a new property should be included, enabling group selection --> it was already enabled it is called:

properties (dict - Python dictionary object containing the tool parameters, not input/output files) –
replaced_group (str) - (“SOL”) Group of molecules that will be replaced by the solvent.

@gbayarri gbayarri transferred this issue from bioexcel/biobb_md May 4, 2023
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github-actions bot commented Jun 5, 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 5, 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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Please, @adamhospital could you check if all the features of this issue have been correctly implemented?

@PauAndrio PauAndrio removed the stale label Sep 8, 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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