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
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Used extensions & nodes
Created with KNIME Analytics Platform version 4.1.0
Schrodinger
Version 4.3.10
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Schrödinger
Versions 19.3.9, 4.3.10, 4.6.8
Sschroedinger
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