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bioexcel / biobb_gromacs

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gmx genion input ndx + enable group selection #14

Open adamhospital opened 3 years ago

adamhospital commented 3 years ago

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 commented 3 years ago

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.

github-actions[bot] commented 1 year ago

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[bot] commented 1 year ago

This issue was closed because it has been inactive for 14 days since being marked as stale.

PauAndrio commented 1 year ago

Please, @adamhospital could you check if all the features of this issue have been correctly implemented?

github-actions[bot] commented 11 months ago

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[bot] commented 10 months ago

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[bot] commented 8 months ago

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.