Improvement on the Northby algorithm for molecular conformation: Better solutions
DOI10.1007/BF01099267zbMath0794.92025MaRDI QIDQ1327431
Publication date: 4 September 1994
Published in: Journal of Global Optimization (Search for Journal in Brave)
molecular conformationdata structurestime complexityground stateslocal minimizertruncated Newton algorithmimproved algorithms\(n\)-atom cluster\(n\)-atom Lennard-Jones clustersbetter solutionslattice based search and optimization procedurelattice local minimizerLennard-Jones potential functionlower energy configurationsnearest neighbor potential functionNorthby algorithm
Applications of mathematical programming (90C90) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Computational methods for problems pertaining to biology (92-08) Other natural sciences (mathematical treatment) (92F05) Software, source code, etc. for problems pertaining to biology (92-04)
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