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.

This node has no views

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.

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:

v5.3

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

Plugin provider: Infocom Corporation

Plugin version: 4.7.0.v240300

On NodePit since: 2024-07-09

Last update: 2024-11-21

Tags: Streamable

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

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.