Publication details

Complexity and Convergence of Electrostatic and van der Waals Energies within PME and Cutoff Methods

Authors

SVOBODOVÁ VAŘEKOVÁ Radka KOČA Jaroslav ZHAN Chang-Guo

Year of publication 2004
Type Article in Periodical
Magazine / Source International Journal of Molecular Sciences
MU Faculty or unit

Faculty of Informatics

Citation
Web http://www.mdpi.org/ijms/papers/i5040154.pdf
Field Physical chemistry and theoretical chemistry
Keywords Van der Waals energy; electrostatic energy; convergence of energy; PME
Description In the publication, we studied computational complexity and convergency of PME and cutoff methods. These methods are used for calculation of energy of electrostatic and van der Waals interactions. From results of our analyses, we found following: A choice of a suitable method depends on typeof the molecule. The method PME is effective for nucleic acids, cuttof method for proteins and both methods for oligosacharides.
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