Schlitter, J. and Husmeier, D. (1992) System relaxation and thermodynamic integration. Molecular Simulation, 8(3-5), pp. 285-295. (doi: 10.1080/08927029208022483)
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Abstract
The thermodynamic integration (TI) method for calculating free energy differences has three inherent problems: statistics, numerical integration, and relaxation. In this paper the latter is analyzed for the nonequilibrium TI method introduced by Postma which combines molecular dynamics simulation and TI in a very effective way. A nontrivial extrapolation technique is presented to remove the relaxation error and to calculate the underlying relaxation time. It is shown that the optimal choice of grid points, derived in a previous paper, for minimizing statistical errors not only removes integration errors, but also minimizes relaxation errors. The methods are applied in a calculation of the free energy of cavity formation in water.
| Item Type: | Articles |
|---|---|
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Husmeier, Professor Dirk |
| Authors: | Schlitter, J., and Husmeier, D. |
| College/School: | College of Science and Engineering > School of Mathematics and Statistics > Statistics |
| Journal Name: | Molecular Simulation |
| ISSN: | 0892-7022 |
| ISSN (Online): | 1029-0435 |
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