Molecular Dynamics

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

Options

Force field: Force field used for calculation.
Integrator: 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 table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

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To use this node in KNIME, install the extension ChemAxon/Infocom JChem Extensions Feature from the below update site following our NodePit Product and Node Installation Guide:

v5.4

A zipped version of the software site can be downloaded here.

Plugin provider: Infocom Corporation

Plugin version: 4.7.0.v240300

On NodePit since: 2024-12-06

Last update: 2024-12-21

Tags: Streamable

KNIME versions: v5.4, v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0

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