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DL_POLY is a general-purpose classical molecular dynamics simulation package developed at Daresbury Laboratory. It has evolved from older replicated-memory designs into a distributed-memory code suitable for modern parallel computing. The software can be built in serial form or with MPI for larger simulations. It is used for molecular modeling in chemistry, physics, materials science, and condensed-matter research. DL_POLY provides a mature simulation environment for studying atomic and molecular systems under classical force-field descriptions. Its main value is offering a long-running, research-grade MD package with a strong focus on parallel execution and general scientific use.
Features
- General-purpose classical MD simulation
- Distributed-memory parallel design
- MPI and serial build options
- Daresbury Laboratory development history
- Materials and molecular modeling workflows
- Research-grade force-field simulation platform
Project Samples
Categories
Molecular MechanicsLicense
GNU Library or Lesser General Public License version 3.0 (LGPLv3)Follow DL_POLY
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