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Moldy is a computer program for performing molecular dynamics simulations of condense matter. It can handle any assembly of rigid polyatomic molecules, atoms or ions and any mixture therof. It uses the 'link cell' method to calculate short-range forces and the Ewald sum technique to handle long-range electrostatic forces. Simulations may be performed either in the usual NVE ensemble or in NVT (and others) ensembles using Nose-Hoover thermostat and Parrinello and Rahman constant-streee methods. As the MD cell need not be cubic, the program is equally suitable for simulations of solids and liquids.

Most existing MD program are limited in their capabilities, for example to one kind of potential function, or molecular symmetry, or to some restricted number of molecules. Moldy is (as far as possible) free from such arbitrary constraints. The system is specified at the beginning of each run and its size is only limited by the amount of menory available to the program.

Current Version:   2.12g

License Type:   GPL

Home Site: (moldy*)

Source Code Availability:   Yes

Available Binary Packages:

  • Debian Package:   No
  • RedHat RPM Package:   No
  • Other Packages:   No

Targeted Platforms:

VAX/VMS, MS-DOS, and UNIX (both BSD and sysbem V varieties)

Software/Hardware Requirements:

A good C compiler

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