• VR Grant

    It is great to be able to announce that the project “Machine Learning Physics-based Force Fields” by David van der Spoel was granted 4.4MSEK by the Swedish Research Council. Research on Force Field Science will continue with a new graduate student or post-doc.


  • New force field papers

    Two new fundamental papers were published recently. First, one about noble gases where we were able to fit very accurate quantum chemistry data, and in combination with a three-body potential, could reproduce melting points for crystals. Since the interactions are weak this is quite a feat! The paper also investigates combination rules and analytical potentials for Van der Waals interactions.

    Second, we studied the anisotropy in exchange interactions by probing hydrogen halides and water with a Helium atom. This showed that there is considerable anisotropy due to sigma-holes, both on halides and on water. The image below shows the lone-pairs in green and the sigma-holes in blue.

  • On plastic and other crystals

    The group have now published two papers about crystals, the first about crystals consisting of simple organic compounds, the second about peptide crystals. These simulations taught us a lot, both about crystal properties and about the ability of classical force fields to model crystals. Data for reproducing these simulations is available from github.

  • A new beginning…

    for this website. In the meanwhile, here are some links.