Traditionally xray structures look at difference density - the difference between the model and the experimental data, but also deformation density, the difference between the experimental data and a speherical non bonded independednt atom model IAM. (sometimes also compare the model with IAM which gets a little confusing - theoretical deformation density it might be called, see papers in my literature review).
em density is infact coulomb potential. A model is not sued in the solution as the phases can be measured directly from the experiment so this method is not tradiationally part of the analysis and literature.
However, to make sense of some of the claims about difference density and defiormation density that cuold suffer from the improint of the model in the solution it would be useful to look at something similar for structures solved weithout this.
So it would be interesting to create IAM density and IAM colump potential and add to Leucippus the ability to see defiormaiton density and deformation potential to compare the results.
Do we see bond electrons, non speherical density, can we see hydrogens, and all the things claimed,
Traditionally xray structures look at difference density - the difference between the model and the experimental data, but also deformation density, the difference between the experimental data and a speherical non bonded independednt atom model IAM. (sometimes also compare the model with IAM which gets a little confusing - theoretical deformation density it might be called, see papers in my literature review).
em density is infact coulomb potential. A model is not sued in the solution as the phases can be measured directly from the experiment so this method is not tradiationally part of the analysis and literature.
However, to make sense of some of the claims about difference density and defiormation density that cuold suffer from the improint of the model in the solution it would be useful to look at something similar for structures solved weithout this.
So it would be interesting to create IAM density and IAM colump potential and add to Leucippus the ability to see defiormaiton density and deformation potential to compare the results. Do we see bond electrons, non speherical density, can we see hydrogens, and all the things claimed,