Significantly Different Partial Charges Of Atoms Derived From Qm Methods
I am just wondering why I get QUITE different partial charges for atoms of a molecules using different QM methods like AM1, PM3, B3LYP, MO6, PM6 etc although the sum of charges is the same. As far as I understood calculated partial charges should not be much different.
0 answers
No answers yet.
Log in to answer this question.
More posts like this
-
Bionano .bnx file format - quality score values
written by glach •
-
Is linearity maintained in linear regression of RNA-Seq?
written by CY
-
How has StringTie caculated the transcript coverage?
written by ddzhangzz
-
aCGH CNV detection
written by Chico Fernandez •
-
Getting started with miRNA prediction
written by Nuria_bl •
-
Parsing And Indexing Genomes In Embl Format Compressed With Gz/Xz
written by Pappu
-
Where Do We Use Haplotype Reconstarction Result?
written by mary
-
Reassigning Atom Numbering In Small Molecule Structure Files
written by pstew
-
Ligand Structure Looks Different - After Docking
written by Sathish •
-
Methods To Calculate Protein Volume?
written by Egon Willighagen
