0 ×

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.

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 Ports

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

Output Ports

Icon
Output table that contains molecular dynamics structure.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

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

KNIME 4.3

You don't know what to do with this link? Read our NodePit Product and Node Installation Guide that explains you in detail how to install nodes to your KNIME Analytics Platform.

Wait a sec! You want to explore and install nodes even faster? We highly recommend our NodePit for KNIME extension for your KNIME Analytics Platform. Browse NodePit from within KNIME, install nodes with just one click and share your workflows with NodePit Space.

Developers

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.