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When is Conformational Space Adequately Sampled

One of the most important questions for a conformational search strategy is, When have I found all of the energetically interesting con formers This is an area of active research and the ideal answer seems to be, When you find all of the local minima. However, this answer is not always reasonable, because medium to large molecules have a large number of minima (see Complexity of Potential Energy Surfaces on page 14). [Pg.80]

Sometimes you need only a quick survey of the available low energy structures near a known or suspected minimum. When you [Pg.80]


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