DL_POLY 4.10.0 released with support for KIM API 2.0


DL_POLY is a general-purpose, high-performance classical molecular dynamics package orginallly developed at Daresbury Laboratory in the UK by I.T. Todorov and W. Smith. This code is widely used in simuations of macromolecules, polymers, ionic systems, and solutions. The code is available at no cost for academic research. A major rewrite of DL_POLY, Version 4.10.0, was released in September 2020.

DL_POLY includes a wide variety of force fields implementations including GROMOS, Dreiding, and AMBER (parameter sets must be provided by users), and can be extended by users to provide new functional forms. As of Version 4.10.0, DL_POLY supports the use of force fields archived in openkim.org ("KIM Models") that conform to the KIM API v2.0 Portable Model Interface. Note that KIM Models that support this interface will indicate that they support "Any" simulator in the OpenKIM browse interface. For more details on how to use KIM Models in DL_POLY, please refer to Section 2.10 in the DL_POLY User Manual and see the example on the OpenKIM website.

For more information on DL_POLY and to obtain the code, visit the DL_POLY website.