Premium
Inside Cover, Volume 34, Issue 15
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23319
Subject(s) - weighting , computer science , cover (algebra) , force field (fiction) , statistical physics , statistical mechanics , partition function (quantum field theory) , physics , quantum mechanics , artificial intelligence , mechanical engineering , engineering , acoustics
Full configurational space quantum mechanics calculation results are used to develop van der Waals force field parameters for benzene and alkane. Using the novel partition function‐based weighting method proposed by Yao Wu, Xiaodong Dai, Niu Huang, and Lifeng Zhao on page 1271 , the huge amount of quantum mechanics interaction energies are automatically weighted and selected according to statistical importance. The new weighting scheme (orange) provides a different configurational energy distribution profile than the one resulting from the general Boltzmann weighting method (blue). The new method is verified to be effective in discriminating fitting errors and avoiding overfittings in force field parameterization.