| Autor: |
Ramnarayan, K., Rao, B. G., Singh, U. C. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 6/15/1990, Vol. 92 Issue 12, p7057, 11p |
| Abstrakt: |
A detailed implementation of the polarization energy and its derivatives into a molecular dynamics program is described. In order to examine the effect of the polarization energy on the calculated free energy differences, we have computed the free energy of solvation, with coordinate coupling, of normal alkanes, tetraalkylmethane, tetraalkylammonium ions and some closed shell ions in water. The pattern of the computed free energy change is compared with the results of our earlier simulations where the polarization energy was not included in the calculation. It is found that in the majority of the cases the polarization energy contribution to the free energy change is additive. The results of the simulations are also compared with the available experimental data. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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