Release notes

Version 23.0, December 2023

• N-layer subtractive (ONIOM-like) QM/MM embedding scheme

• Integration with the Basis Set Exchange library

• Support for patching when importing CHARMM forcefields via DL_FIELD

• Interfaces to TURBOMOLE, CASTEP and PySCF

Version 21.0, December 2021

• Third (and final) beta release

• Guided workflow for protein setup, solvation and equilibration, including:

  • Automated structure download from PDB

  • Tools for manipulation of biomolecular structures

  • Integration with PDB2PQR and PSFGEN for system setup

  • Classical MD driver via interface to NAMD

  • Plotting feature for basic MD analysis

• Biomolecular QM/MM functionality, including:

  • Interface to (open source) DL_POLY 5

  • Import of CHARMM forcefields for QM/MM (via interface to DL_FIELD)

  • Direct import of AMBER forcefields for QM/MM

• QM/Me periodic embedding scheme for surface-adsorbate systems (with CP2K/GULP)

• Interfaces to Molpro, Gaussian and MNDO

Version 20.0, July 2020

• Second beta release

• Full cluster cutting functionality including 2D charge fitting

• Interface to FHI-aims

• Fragment MO guess function in NWChem interface

• Interoperability with ASE

• Tutorials covering first steps with ChemShell

Version 19.0, March 2019

• First beta release

• Interfaces to DL_POLY 4, ORCA and DFTB+

• MgO and zeolite case study tutorials

• Task-farmed two-point finite difference gradients

• RESP charge fitting

Version 17.0, December 2017

• Initial alpha release

• QM/MM driver with support for mechanical, electrostatic and polarised (shell model) embedding

• Geometry optimisation with DL-FIND

• Interfaces to NWChem, GAMESS-UK, LSDalton and GULP

• Cluster cutting module

• Task-farming parallelisation framework