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Molecular Dynamics

StreamableChemAxon/Infocom JChem Extensions version 4.3.0.v202000 by Infocom Corporation

The Molecular Dynamics Plugin calculates the trajectory of a molecular system by integrating the equations of Newton's laws of motion.


Force field
Force field used for calculation.
Integrator type used for solving the equations of Newton's laws of motion.
Simulation steps
Number of simulation steps.
Step time (fs)
Time between simulation steps in femtoseconds.
Initial temperature (K)
Initial temperature of the system in kelvin.
Start time of display (fs)
The time of the first simulation frame to be displayed in femtoseconds.
Frame interval (fs)
Time between displayed simulation frames in femtoseconds.
Structure column
The structure column.

Input Ports

Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

Output table that contains molecular dynamics structure.

Best Friends (Incoming)

Best Friends (Outgoing)


To use this node in KNIME, install ChemAxon/Infocom JChem Extensions Feature from the following update site:


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