Moldy is a C program for performing molecular-dynamics simulations of solids and liquids using periodic boundary conditions. The model system is completely specified in a run-time input file and may contain atoms, molecules or ions in any mixture. Molecules or molecular ions are treated in the rigid-molecule approximation and their rotational motion is modeled using quaternion methods. The equations of motion are integrated using a modified form of the Beeman algorithm. Simulations may be performed in the usual NVE ensemble or in isobaric and/or isothermal ensembles.

Potential functions of the Lennard–Jones, 6-exp and MCY forms are supported and the code is structured to give an straightforward interface to add a new functional form. The Ewald method is used to calculate long-ranged electrostatic forces.

Licenses GNU General Public License 2.0
Categories Molecular Dynamics
Software Requirements -
Hardware Requirements -
Platforms Mac OS Linux Windows
Languages C
Input Formats There are no input formats associated to this software.
Output Formats There are no output formats associated to this software.
Contact email

Installed on the central cluster. In order to run it, type>/sware/exp/moldy/

Documentation / Tutorials

User manual available in: /sware/exp/moldy/doc//sware/exp/moldy/doc


Computer Physics Communications, Volume 182, Issue 12, (2011) 2587–2604 G.J. Ackland et. al. "The MOLDY short-range molecular dynamics package"

Instruments ID09 (ESRF)
This software is used at these institutes
There are 1 example datasets for this software
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moldy_ex.tar.gz 13.8 kB Download