Abstract
The overlap ratio method, used previously for relatively simple systems only, has been tested successfully in an aqueous system: the calculation of the hydration free energy difference between acetone and dimethylamine. The results are compared with previous calculations on the same system using the perturbation method and the finite difference thermodynamic integration method.
Original language | English |
---|---|
Pages (from-to) | 219-223 |
Number of pages | 5 |
Journal | Molecular Physics |
Volume | 65 |
Issue number | 1 |
DOIs | |
State | Published - Sep 1988 |
Externally published | Yes |