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A new molecular-dynamics based approach for molecular crystal structure search

✍ Scribed by Buch, V.; Martoňák, R.; Parrinello, M.


Book ID
118235339
Publisher
American Institute of Physics
Year
2005
Tongue
English
Weight
743 KB
Volume
123
Category
Article
ISSN
0021-9606

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Three new algorithms are described for imposing nonholonomic constraints in molecular dynamics (MD) simulations, with any additional holonomic constraints. These approaches address the drawbacks of the commonly used Gaussian approach, which requires analytical expressions of the constraint forces an