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Development of softcore potential functions for overcoming steric barriers in molecular dynamics simulations

โœ Scribed by Viktor Hornak; Carlos Simmerling

Book ID
108181035
Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
353 KB
Volume
22
Category
Article
ISSN
1093-3263

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With currently used definitions of out-of-plane angle and bond angle internal coordinates, Cartesian derivatives have singularities, at "r2 in the former case and in the latter. If either of these occur during molecular mechanics or dynamics simulations, the forces are not well defined. To avoid suc