Landau free energy of ferroelectric crystals by thermodynamic integration
✍ Scribed by Geneste, Grégory
- Book ID
- 121406135
- Publisher
- The American Physical Society
- Year
- 2009
- Tongue
- English
- Weight
- 648 KB
- Volume
- 79
- Category
- Article
- ISSN
- 1098-0121
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📜 SIMILAR VOLUMES
Free energy difference calculations have been performed by the "slow growth" method of thermodynamic integration of the AMBER 3.0 molecular dynamics program for the mutation of a conformationally restricted threonine dipeptide, N-acetyl threonyl-N-methylamide, to the corresponding alanyl dipeptide.
## Abstract We attempt to optimize the efficiency of thermodynamic integration, as defined by the minimal number of unphysical intermediate states required for the computation of accurate and precise free energy differences. The suitability of various numerical quadrature methods is tested. In part