A Question about PDFgetX3 composition.

[ali dordaee]

Dear all,

 I hope you are all safe and sound. My question is: I have a DNA which is wrapped around a Carbon nanotube. suppose my DNA has a chemical formula of "C100 O55 N49 P13" and the carbon nanotube is "C300".

 What should I write in the composition part of my PDFgetX3? should I write:

 #1.

 pdfgetx3 ... blah blah blah ... --composition=C100O55N49P13+C300

 or

 #2.

 pdfgetx3 ... blah blah blah ... --composition=C400O55N49P13

 or

 #3.

 pdfgetx3 ... blah blah blah ... --composition=C100O55N49P13 --composition=C300

 or

 #4.

 pdfgetx3 ... blah blah blah ... --composition=C100O55N49P13 , C300

 or maybe something else?

 Thanks so much for any guidance.

 Bests.

[Simon Billinge]

Hi Ali,

I don't remember all the different syntaxes for putting in composition, I would have to play around with it, but for sure C400O55N49P13 will work for your purposes.  It just wants to know what atoms are in there, nothing about structure or phases.

S

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Simon Billinge

Professor, Columbia University

Physicist, Brookhaven National Laboratory

[ali dordaee]

 Thanks so much dear Professor.