## Abstract Force field based energy minimization of molecular structures is a central task in computational chemistry and biology. Solving this problem usually requires efficient local minimization techniques, i.e., iterative twoβstep methods that search first for a descent direction and then try
β¦ LIBER β¦
A GA-Simplex Hybrid Algorithm for Global Minimization of Molecular Potential Energy Functions
β Scribed by Helio J. C. Barbosa; Carlile C. Lavor; Fernanda M. P. Raupp
- Publisher
- Springer US
- Year
- 2005
- Tongue
- English
- Weight
- 177 KB
- Volume
- 138
- Category
- Article
- ISSN
- 0254-5330
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## Abstract A numerical method for calculating the volume of a macromolecule and its first and second derivatives as a function of atomic coordinates is presented. For __N__ atoms, the method requires about 0.3 __N__ ln(__N__) seconds of CPU time on a VAXβ8800 to evaluate the volume and derivatives