Some aspects of multiphase calculations
โ Scribed by Michael L. Michelsen
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 724 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0378-3812
No coin nor oath required. For personal study only.
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In this work, we address two critical aspects of calculation of the free energy differences in molecular systems from molecular simulations. The first aspect involves checking whether the calculated free energy difference depends significantly on the extent of perturbation used for accomplishment of