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