Hi... how to analysis(CPMD) in quantum espresso ?

25 February 2020 1 848 Report

i have done cpmd in quantum espresso calcium ion with a number of water molecules.

Can someone suggest some way to visualize the trajectories and simulation analyze the radial distribution function?

When deal with MD, you always will ask such the questions. But the most general answer is to get a minimal knowledge in programming. Writing some small script, you can read corresponding .pos file and build RDF, convert coordinates into angstroms and get multi-frame XYZ file, suitable for the most of visualization codes, such as Avogadro.

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