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Application of ACT to Electrostatics
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.
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Alexandria Chemistry Toolkit
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…
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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.
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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…
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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.
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A new beginning…
for this website. In the meanwhile, here are some links. Please visit the virtualchemistry.org webserver for information on chemicals that we have performed calculations on. Please visit the Replica Exchange Temperature Predictor to help you predict temperatures useful for REMD simulations. Please visit the group’s Github page to see on-going projects. The Alexandria Library can be…
