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NVT-Molecular Dynamics Model
written by Fernando Silva Fernandes, Filomena Freitas, and Wolfgang Christian
The NVT-Molecular Dynamics Model performs molecular dynamics simulations at constant temperature of 32, 108, 256 or 500 molecules interacting through the Lennard-Jones potential, in a wide range of densities and temperatures covering liquid, vapor and solid states. Thermodynamic properties, radial and speed distribution functions, velocity autocorrelation functions (vcf's) and their Fourier spectra, and mean square displacements (msd's) are calculated and displayed. Self-diffusion coefficients are worked out from the vcf's and msd's. Self space-time correlation functions (sstcf's) are estimated and compared with the Gaussian approximation. The 3D molecular motions can also be visualized. The motion equations are integrated by two methods, at user's choice: the damped-force with leap-frog Verlet's algorithm, and the "ad-hoc" rescaling with the velocity Verlet algorithm. The model allows to assess the role of the potential cut-off distance, the number of steps in equilibration runs, the time-step and the gap between time origins for vcf's, msd's and sstcf's.

The NVT-Molecular Dynamics Model was developed using the Easy Java Simulations (EJS) modeling tool.  It is distributed as a ready-to-run (compiled) Java archive.   Double clicking the jar file will run the program if Java is installed.  You can modify this simulation if you have EJS installed by right-clicking within the map and selecting "Open Ejs Model" from the pop-up menu item.

Please note that this resource requires at least version 1.6 of Java (JRE).
1 source code document is available
Subjects Levels Resource Types
Thermo & Stat Mech
- First Law
= Equations of State
- Kinetic and Diffusive Processes
= Correlation Function
= Diffusion
- Models
= Lennard-Jones Potential
- Phase Transitions
= First-Order Transitions
- Upper Undergraduate
- Graduate/Professional
- Instructional Material
= Model
= Simulation
Intended Users Formats Ratings
- Educators
- Researchers
- application/java
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Access Rights:
Free access
This material is released under a GNU General Public License Version 3 license.
Rights Holder:
Fernando M.S. Silva Fernandes
Record Cloner:
Metadata instance created May 19, 2013 by Wolfgang Christian
Record Updated:
October 16, 2014 by Wolfgang Christian
Last Update
when Cataloged:
May 19, 2013
ComPADRE is beta testing Citation Styles!

Record Link
AIP Format
F. Fernandes, F. Freitas, and W. Christian, Computer Program NVT-MOLECULAR DYNAMICS MODEL (2013), WWW Document, (https://www.compadre.org/Repository/document/ServeFile.cfm?ID=12750&DocID=3300).
F. Fernandes, F. Freitas, and W. Christian, Computer Program NVT-MOLECULAR DYNAMICS MODEL (2013), <https://www.compadre.org/Repository/document/ServeFile.cfm?ID=12750&DocID=3300>.
APA Format
Fernandes, F., Freitas, F., & Christian, W. (2013). NVT-Molecular Dynamics Model [Computer software]. Retrieved July 21, 2024, from https://www.compadre.org/Repository/document/ServeFile.cfm?ID=12750&DocID=3300
Chicago Format
Fernandes, F, F. Freitas, and W. Christian. "NVT-Molecular Dynamics Model." https://www.compadre.org/Repository/document/ServeFile.cfm?ID=12750&DocID=3300 (accessed 21 July 2024).
MLA Format
Fernandes, Fernando Silva, Filomena Freitas, and Wolfgang Christian. NVT-Molecular Dynamics Model. Computer software. 2013. Java (JRE) 1.6. 21 July 2024 <https://www.compadre.org/Repository/document/ServeFile.cfm?ID=12750&DocID=3300>.
BibTeX Export Format
@misc{ Author = "Fernando Silva Fernandes and Filomena Freitas and Wolfgang Christian", Title = {NVT-Molecular Dynamics Model}, Month = {May}, Year = {2013} }
Refer Export Format

%A Fernando Silva Fernandes %A Filomena Freitas %A Wolfgang Christian %T NVT-Molecular Dynamics Model %D May 19, 2013 %U https://www.compadre.org/Repository/document/ServeFile.cfm?ID=12750&DocID=3300 %O application/java

EndNote Export Format

%0 Computer Program %A Fernandes, Fernando Silva %A Freitas, Filomena %A Christian, Wolfgang %D May 19, 2013 %T NVT-Molecular Dynamics Model %8 May 19, 2013 %U https://www.compadre.org/Repository/document/ServeFile.cfm?ID=12750&DocID=3300

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The AIP Style presented is based on information from the AIP Style Manual.

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NVT-Molecular Dynamics Model:

Is Based On Easy Java Simulations Modeling and Authoring Tool

The Easy Java Simulations Modeling and Authoring Tool is needed to explore the computational model used in the NVT-Molecular Dynamics Model.

relation by Wolfgang Christian

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