Overview:

DL_POLY Quantum [1,2] is a general-purpose software for advanced path-integral MD simulations and quantum vibrational spectroscopy.

Documentation:

https://dlpolydocs.readthedocs.io/en/latest

Source code repository:

https://github.com/dlpolyquantum/dlpoly_quantum/tree/fqcmd

Software papers:

[1] DL_POLY Quantum 2.1 software: A suite of real-time path integral methods for the simulation of dynamical properties and vibrational spectra, London, N.; Limbu, D. K.; Faruque, M. O.; Shakib, F. A.* Momeni, M. R.* https://arxiv.org/abs/2412.17216.

[2] DL_POLY Quantum 2.0: A Modular General-Purpose Software for Advanced Path Integral Simulations, London, N.; Limbu, D. K.; Momeni, M. R.*; Shakib, F. A.* J. Chem. Phys. 2024, 160, 132501 (preprint).