I am using the representative cluster approach to study MOF-ligand interactions.
I have Gaussian output files of an optimized representative cluster of a Metal Organic Framework before and after a ligand is bound.
It is observed that upon binding of a ligand, a new peak appears on the reported XRD. We do not have access to a single x-ray diffraction facility.
Is there a way to generate the XRD spectrum for the two optimized Gaussian output files using a freely available software? I am hoping this may be helpful in interpreting the newly appeared peak. If not for this peak, the rest of the spectrum is almost identical before and after the ligand is bound.
Hi Dilhan,
You cannot directly calculate XRD patterns in Gaussian.
But you can do it very easy: I recommend you to use Debyer (https://debyer.readthedocs.io/en/latest/) which is a free software that can quickly calculate XRD patterns.
Take your output from Gaussian and convert it to an XYZ file, then set the periodic conditions in Debyer and you can easily get your XRD pattern.
Hello Mr Hossein, Mr Fernando and Mr Mutasem,
Thank you for the recommendations. I started off with Mr Fernando's recommendation. I installed debyer and ran a test run on an xyz file I have already optimized. I am having difficulties in viewing the output file. Is there a specific software I should be using? I am sorry if this is a trivial question. I am quite new to Ubuntu systems .
Thank you very much for your responses.
Best regards,
Dilhan
Hi Dilhan,
Did you read all the help included in the website first? https://debyer.readthedocs.io/en/latest/
The output is quite straightforward, but according to the input you make.
If after studying that help, it still doesn't work, please comment again here, including your file and the input parameters you are giving to the program.
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