Queen Mary, University of London

Devis Di Tommaso
research group

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Computational chemistry codes

Electronic Structure

  • CP2K Mixed Gaussian and plane waves, DFT

  • Gaussian09 Gaussian basis, DFT / HF / post-HF

  • NWChem Gaussian and Plane wave basis, DFT / HF / post-HF

  • Quantum-ESPRESSO Plane wave basis, DFT / HF / GW

  • CASTEP Plane wave basis, DFT

Interatomic potentials

  • GULP General purpose code for lattice dynamics

Classical Molecular Dynamics

  • DL_POLY General purpose classical molecular dynamics simulation software

  • GROMACS Massively parallel classical molecular dynamics code

Molecular visualization programs

  • VMD Visual molecular dynamics

  • Materials Studio A commercial software product for simulating and modeling materials

  • CrystalMaker A powerful visualization software for crystalline (and molecular) materials.

Facilities

We have access to the following high-performance computing (HPC) facilities:

  • Apocrita at Queen Mary University of London

  • Minerva at University of Warwick

  • Archer at University of Edinburgh



The School of Biological and Chemical Sciences, Queen Mary, University of London, Mile End Road, London E1 4NS, UK
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