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DL_POLY


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OS: Linux

License: free for academic users, Registration

Methods: MM

Methods: MD


DL POLY is a package of subroutines, programs and data files, designed to facilitate molecular dynamics simulations of macromolecules, polymers, ionic systems, solutions and other molecular systems on a distributed memory parallel computer

Two forms of DL POLY exist. DL POLY 2 is the earlier version and is based on a replicated data parallelism. It is suitable for simulations of up to 30,000 atoms on up to 100 processors.
DL POLY 3 is designed for systems beyond the range of DL POLY 2 - up to 10,000,000 atoms (and beyond) and 1000 processors.

Force Field:
All common forms of non-bonded atom-atom potential;
Atom-atom (site-site) Coulombic potentials;
Valence angle potentials;
Dihedral angle potentials;
Inversion potentials;
Improper dihedral angle potentials;
3-body valence angle and hydrogen bond potentials;
4-body inversion potentials;
Finnis-Sinclair and embedded atom type density dependent potentials (for metals).
The Tersoff density dependent potential for covalent systems.


Boundary conditions:
None e.g. isolated polymer in space.
Cubic periodic boundaries.
Orthorhombic periodic boundaries.
Parallelepiped periodic boundaries.
Truncated octahedral periodic boundaries.
Rhombic dodecahedral periodic boundaries.
Slab (x,y periodic, z nonperiodic).
Hexagonal prism periodic boundaries.

http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/



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