Prepare a system and run a Desmond MD simulation. Individual frames are then extracted and analyzed in terms of hydrogen bond network and atom distance.
[Requires: Desmond] [Keywords: Moleclar dynamics simulation, trajectory, snapshots, jobcontrol, distance, hydrogen bond, atom selection]
Workflow
Desmond simulation
Used extensions & nodes
Created with KNIME Analytics Platform version 4.1.0 Note: Not all extensions may be displayed.
Schrodinger
Version 4.3.10
- Go to item
Schrödinger
Versions 19.3.9, 4.3.10, 4.6.8
Legal
By using or downloading the workflow, you agree to our terms and conditions.