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|
|Hardware Requirements||-||Platforms||Mac OS Linux Windows|
|Input Formats||There are no input formats associated to this software.|
|Output Formats||There are no output formats associated to this software.|
Installed on the central cluster. In order to run it, type
|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"