Friday, January 18, 2013

New Presentation: Blurring the boundary between linear scaling QM, QM/MM and polarizable force fields

Here are my slides for a talk I will give in Tromsø on Monday.  I am talking about +Casper Steinmann's EFMO method.

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Bernd Einfeldt said...

Jan, I don´t hold a research position which would allow to focus on a new scientific problem. Time (and the available information) does also not permit to follow the mathematics behind your results. So I don´t know if the question makes sense.

Did you found some disagreement between your results based on a linear Quantum mechanical model and physical measurements?

Jan Jensen said...

yes, on slide 14: the experimentally measured barrier is around 13 kcal/mol and we predicted around 18.