Desmond Trajectory Manipulation

This node allows the user to copy, move (copy and delete original files) or delete Desmond Trajectories. If the input table contains more than one row of trajectories, they will all be subjected to the same manipulation function.

Options

Copy trajectory

Copies the Desmond trajectory - cms, idx files and the trajectory directory - to the specified location.

New name for trajectory

Allows renaming of cms and idx files and the trajectory directory. If left blank, original filenames will be used.

Delete trajectory from original location

This option will allow the trajectory to be copied to the desired location before deleting the original files and directories.

Delete trajectory

Deletes the cms and idx files, plus the whole trajectory directory.

Create archive

A zip file containing the trajectory is created in the specified directory.

Views

Log of Desmond Trajectory Manipulation

Log of Desmond Trajectory Manipulation

Workflows

• Ligand alignment MD refinement 1KNIME Hub
• Ligand alignment MD refinement 1KNIME Hub
• Ligand alignment MD refinement 1-2KNIME Hub
• Ligand alignment MD refinement 2KNIME Hub
• MD simulation 1KNIME Hub
• Show all 10 workflows

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