A novel approach to the calculation of the free energy due to molecular flexibility

Authors
Mezei, M
Citation
M. Mezei, A novel approach to the calculation of the free energy due to molecular flexibility, J MATH CHEM, 27(3), 2000, pp. 235-250
Citations number
6
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF MATHEMATICAL CHEMISTRY
ISSN journal
02599791 → ACNP
Volume
27
Issue
3
Year of publication
2000
Pages
235 - 250
Database
ISI
SICI code
0259-9791(2000)27:3<235:ANATTC>2.0.ZU;2-N
Abstract
The contribution of the molecular flexibility to the solvation excess free energy is expressed in terms of probabilities of reaching hard limits on in tramolecular coordinates in a series of calculations successively relaxing those limits. Numerical tests on the harmonic oscillator are also presented and used to make suggestion about computational issues.