Although Monte Carlo and molecular dynamics are the primary methods used for free energy simulations of molecular systems, their application to molecules that have multiple conformations separated by energy barriers of 2 3 kcal/mol is problematic because of slow rates of convergence. In this article
✦ LIBER ✦
A rapidly convergent iteration method and Gâteaux differentiable operators
✍ Scribed by William O Ray
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 454 KB
- Volume
- 103
- Category
- Article
- ISSN
- 0022-247X
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Figure 3 Comparison of the normalized phase velocity computed w x by using the new expression of and the expression in 1 with r, eff, p the measurements Figure 4 Comparison of the interaction impedance computed by w x using the new expression of and the expression in 1 with the r, eff, p measurement