Computing free energy hypersurfaces for anisotropic intermolecular associations

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.

Grantor dc:publisher.institution

Department of Chemistry

Year dc:date.issued

2009

Author dc:creator

• Strümpfer, Johan

Advisor dc:contributor.advisor

• Naidoo, Kevin J

Language dc:language.iso

eng

Handle dc:identifier.uri

http://hdl.handle.net/11427/6290

OAI identifier oai:identifier

oai:open.uct.ac.za:11427/6290