Alfred Nordman has successfully defended his Ph.D. thesis, entitled Parameters, Potentials and Probabilistic Methods in Molecular Modeling . In the thesis he described how simulations and their parameters can be simulated within a Baysian framework. The work yields information on how uncertainty in parameters influences uncertainty in predictions made by a force field. The core of the thesis is made up of two papers entitled Bayesian three-point water models and Bayesian Modeling of Polarizable Water: Lessons for Force Field Development.

The paper describing the Alexandria Chemistry Toolkit was just published in Digital Discovery. This is a great for future applications of force field science using the ACT. In fact, a first paper with an ACT application was published already a few weeks ago in Phys. Chem. Chem. Phys., as a communication. Using the ACT, we investigate the impact of charge distributions on electrostatic interactions and propose to combine a positive point charge with a negative Gaussian distributed charge.

Method developers do not usually discover things, but in this paper we describe our finding that the popular method for deriving partial charges from fitting to the electrostatic potential is fundamentally flawed due to lack of information. We then proceed to apply the ACT to derive alternative models for predicting electrostatic and induction interactions.

Update: paper was now published in J. Chem. Theory Comput.

Now we have started the publication process for the ACT. First out is the User & Reference manual that you can download from Zenodo.

The ACT software has been released as free and open source at github.

A manuscript about the ACT has been submitted and a preprint can be found at ChemRxiv and supporting information at Zenodo.

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.