Four commonly used molecular mechanics force fields, CHARMM22, OPLS, CVFF, and GROMOS87, are compared for their ability to reproduce experimental ลฝ . ลฝ . free energies of hydration โฌG from molecular dynamics MD simulations hydr for a set of small nonpolar and polar organic molecules: propane, cyclop
โฆ LIBER โฆ
The calculation of force-free fields from discrete flux distributions
โ Scribed by N. R. Sheeley; J. W. Harvey
- Publisher
- Springer
- Year
- 1975
- Tongue
- English
- Weight
- 758 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0038-0938
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โฆ Synopsis
This paper presents particularly simple mathematical tbrmulas for the calculation of forcefree fields of constant .~ from the distribution of discrete sources on a fiat surface. The advantage of these formulas lies in their physical simplicity and the fact that they can be easily used in practice to calculate the fields. The disadvantage is that they are limited to fields of "sufficiently small a'. These formulas may be useful in the study of chromospheric magnetic fields by the comparison of highresolution Ha photographs and photospheric magnetograms.
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