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Desmond Trajectory Manipulation

Schrödinger extension for KNIME Workbench version 21.2.117.202105180045 by Schrödinger

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.

Input Ports

Icon
Input data table containing Desmond Trajectory

Output Ports

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Trajectory format

Views

Log of Desmond Trajectory Manipulation
Log of Desmond Trajectory Manipulation

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Developers

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