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Radial Distribution Function

Dear Sir,

I am doing MD simulation on core-shell Ti-TiO2 for observing the radiation effect. Is it possible to measure the radial distribution function using OVITO

You can upload the trajectory on Ovito- got to  file->load file. Then use -add modification -> coordination analysis. Adjust the cutoff distance (usually 8-10 ) and the number of histogram bins (200-300) according to your system. You can get partial and total pdf/radial distribution function. You can save the data in the text file from the -> show in data inspector.

Dear Sir

Thank you very much. It is working fine.

Hi,

I woulf like to generate the RDF by Ovito and I have only the atomic positions not the trajectory. Can I get a correct RDF or I must have the trajectory ?

 

Best regards

Hi Ali,

the RDF that is generated by the Coordination Analysis Modifier is the instantaneous RDF for the current simulation frame only. So you can use it on a single snapshot only.

Depending on your simulation, it can make sense to use the Time averaging modifier of OVITO to reduce all per-frame RDFs to one mean RDF, averaging over all frames of the loaded trajectory.