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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.
All common forms of non-bonded atom-atom potential;
Atom-atom (site-site) Coulombic potentials;
Valence angle potentials;
Dihedral angle 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.
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.