This category is currently not available in KNIME v5.4 — instead we’re showing this page for KNIME v5.3. You can use the version menu in the title bar to permanently switch your preferred version. This will also show the link to the update site.

Molecular Dynamics

Molecular Dynamics Nodes

This category contains 7 nodes.

AMBER Trajectory Reader

Reader for AMBER Trajectory Files (mdcrd and NetCdf)

CHA Filter

Processes a list of pharmacophore models to only keep the unique ones. This filtering is based on the feature type and the involved atoms from the ligand. […]

CHA Re-Score

Reads activity profiles and re-scores them according to their summed activities.

DCD Trajectory Reader

Reader for DCD Files

MD Pharmacophore Creator

Creates a list of pharmocophores out of a DCD/XTC trajectory and a macromolecule

TRR Trajectory Reader

Reader for TRR Files

XTC Trajectory Reader

Reader for XTC Files