Berit Mannfors

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Our previously developed polarizable electrostatic model is applied to isolated N-methylacetamide (NMA) and to three hydrogen-bonded configurations of the NMA dimer. Two versions of the model are studied. In the first one (POL1), polarizability along the valence bonds is described by induced bond charge increments, and polarizability perpendicular to the(More)
We review our methodology for producing physically accurate potential energy functions, particularly relevant in the context of Lifson's goal of including frequency agreement as one of the criteria of a self-consistent force field. Our spectroscopically determined force field (SDFF) procedure guarantees such agreement by imposing it as an initial constraint(More)
a Molecur Physics Laboratory, Department of Physics, P. O. Box 9 (Siltavuorenpenger 20 M), FIN-00014 University of Helsinki. Finland b Inorganic Chemistry Laboratory, Department of Chemistry (A. I. Virtasen aukio 1), P. O. Box 55, FIN-00014 University of Helsinki, Finland c Department of Pharmacy, P. O. Box 56 (Viikinkaari 5), FIN-00014 University of(More)
Our ab initio transformed spectroscopically determined force field (SDFF) methodology emphasizes, in addition to accurate structure and energy performance, comparable prediction of vibrational properties in order to improve reproduction of interaction forces. It is now applied to the determination of a molecular mechanics (MM) force field for the water(More)
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