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OS: Linux, Windows, ...

License: Freeware, GPL

Moldy is a general-purpose molecular dynamics simulation program. It is sufficiently flexible that it ought to be useful for a wide range of simulation calculations of atomic, ionic and molecular systems.

The system is specified at run time with a description file so there is no need to recompile when changing systems. The program handles much more of the bookkeeping than is traditionally done, keeping track of consistency of parameters, restart files, output trajectories and so forth. Sizing of arrays limits are all handled automatically. Capabilities

The program can handle any mixture of atoms or polyatomic molecules (linear or otherwise) of any size within the rigid-molecule approximation. There are no limits on the number of atoms in a molecule, the number of molecular species or number of molecules.
The system can be in the liquid or solid state, with MD cells of arbitrary dimensions and angles.
The simulation may be conducted at either constant volume or constant stress using the Parrinello-Rahman algorithm, and constant energy/enthalpy or constant temperature using Nose-Hoover.
Interactions are by pair-potentials (based at atomic sites in the case of molecules) with or without coulombic interactions.
Most common forms of potential functions are supported (Lennard-Jones, Buckingham, Born-Meyer, MCY) and the program is designed to make it very easy to add others.
Short-ranged forces are handled using the link-cell method and the long-ranged coulombic forces by the Ewald sum.