DL_POLY

Table of Content

• Ready, get set, go
• Advanced Installation
• Jargons
• How to do something

DL_POLY is a general-purpose, classical molecular dynamics (MD) simulation software.

Functions

1. Molecular dynamics of polyatomic systems - almost any kinds of molecular systems, from biological to solid states, including mixed component bio-inorganics.
2. Optimisation by conjugate gradient of zero K annealing.
3. On-the-fly calculation of common thermodynamic properties.
4. Domain decomposition parallisation strategy allowing simulation of model sizes that are limited to computer memories.
5. Self-contained, free-formatted Fortran90+MPI2 code, can run in most computer platforms - single-processor PC to multi-processor supercomputers.