Computing free energy hypersurfaces for anisotropic intermolecular associations
Master Thesis
2009
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University of Cape Town
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Abstract
Adaptive reaction coordinate force biaisng methods have been previously used for calculating the free energy of conformation and chemical reactions amongst others. Here a generalized method is described that is able to produce free energies in multiple dimension, descriptively named the free energies from adaptive reaction coordinate forces (FEARCF) method. To illustrate it a multidemensional intermolecular orientational free energy surface is calculated, and it is demonstrated how to invesrigate complex systems such as protein conformation and liquids.
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Strümpfer, J. 2009. Computing free energy hypersurfaces for anisotropic intermolecular associations. University of Cape Town.