[gmx-users] charges

hugo verli hugo at acd.ufrj.br
Tue Oct 28 15:26:01 CET 2003


about the atomic charges subject, I have been using the Lowdin population 
analysis instead of usual Mullinken analysis to simulate polysulfated 
polysaccharides. The results are very close to experimental NMR data. We 
choose Lowdin analysis to avoid the tendence of Mulliken analysis to put all 
of the charge on the oxygen atom. The atomic charges calculations were 
performed under GAMESS with a minimization using 3-21G followed by single 
point calculation using 6-31G** basis set (Verli & Guimarães, Carbohydrate 
Research, in press). 

MSc. Hugo Verli
Centro de Biotecnologia
Universidade Federal do Rio Grande do Sul

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