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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