Quasi-Continuous Interpolation Scheme for Pathways between Distant Configurations
نویسندگان
چکیده
منابع مشابه
Finding pathways between distant local minima.
We report a new algorithm for constructing pathways between local minima that involve a large number of intervening transition states on the potential energy surface. A significant improvement in efficiency has been achieved by changing the strategy for choosing successive pairs of local minima that serve as endpoints for the next search. We employ Dijkstra's algorithm [E. W. Dijkstra, Numer. M...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2012
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct3004832