DL_POLY Quantum v2.0: A modular general-purpose software for advanced path integral simulations

24 January 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


DL_POLY Quantum v2.0, a vastly expanded software based on DL_POLY Classic v1.10, is a highly parallelized computational suite written in FORTRAN77 with a modular structure for incorporating nuclear quantum effects into large-scale/long-time molecular dynamics simulations. This is achieved by presenting users with a wide selection of state-of-the-art dynamics methods that utilize the isomorphism between a classical ring polymer and Feynman’s path integral formalism of quantum mechanics. The flexible and user-friendly input/output handling system allows the control of methodology, integration schemes, and thermostatting. DL_POLY Quantum is equipped with a module specifically assigned to calculating correlation functions and printing out the values for sought-after quantities such as dipole moments and center-of-mass velocities, with packaged tools for calculating infrared absorption spectra and diffusion coefficients.


Molecular Dynamics Simulations
Nuclear Quantum Effects
Path Integral Formalism
Condensed-Phase Simulations
Highly-Parallelized Software

Supplementary weblinks


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.