Rigid-CLL: Avoiding constant-distance computations in cell linked-lists algorithms
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چکیده
منابع مشابه
Rigid-CLL: Avoiding constant-distance computations in cell linked-lists algorithms
Many of the existing molecular simulation tools require the efficient identification of the set of nonbonded interacting atoms. This is necessary, for instance, to compute the energy values or the steric contacts between atoms. Cell linked-lists can be used to determine the pairs of atoms closer than a given cutoff distance in asymptotically optimal time. Despite this long-term optimality, many...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2011
ISSN: 0192-8651
DOI: 10.1002/jcc.21974