NodeDesmond Trajectory Manipulation

Source

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.

Input ports
  1. Desmond Trajectory Type: Data
    Input data table containing Desmond Trajectory
Output ports
  1. Trajectory format Type: Data
    Trajectory format
  1. Desmond simulation
    Molecular Dynamcis Desmond Trajectory Snapshots Jobcontrol Distance Hydrogen Bond Atom Selection
    Prepare a system and run a Desmond MD simulation. Individual frames are then extracted and analyzed in terms of hydroge…
    schroedinger > Public > Schrodinger_workflow_examples > Molecular Dynamics > MD simulation > MD simulation 1-3
  2. Ligand alignment MD refinement
    Molecular Dynamics
    A Desmond molecular dynamics simulation is run on each ligand prealigned in the protein binding site. Then the represen…
    schroedinger > Public > Schrodinger_workflow_examples > Molecular Dynamics > Ligand alignment MD refinement > Ligand alignment MD refinement 1
  3. Ligand alignment MD refinement
    Molecular Dynamics
    A Desmond molecular dynamics simulation is run on each ligand prealigned in the protein binding site. Then the represen…
    schroedinger > Public > Schrodinger_workflow_examples > Molecular Dynamics > Ligand alignment MD refinement > Ligand alignment MD refinement 1-2
  4. Desmond simulation
    Molecular Dynamics Desmond Trajectory Snapshots Jobcontrol Distance Hydrogen Bond Atom Selection
    Prepare a system and run a Desmond MD simulation. Individual frames are then extracted and analyzed in terms of hydroge…
    schroedinger > Public > Schrodinger_workflow_examples > Molecular Dynamics > MD simulation > MD simulation 1-2
  5. Desmond simulation
    Molecular Dynamics Desmond Trajectory Snapshots Jobcontrol Distance Hydrogen Bond Atom Selection
    Prepare a system and run a Desmond MD simulation. Individual frames are then extracted and analyzed in terms of hydroge…
    schroedinger > Public > Schrodinger_workflow_examples > Molecular Dynamics > MD simulation > MD simulation 1