--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/a3b9d101-d815-4a85-b54e-c7879bda352d%40googlegroups.com.
Thank you, Josip. Yes, I just checked it out. Unfortunately, I don't see how it's possible to combine CP2K's .xyz and .cell files there to generate an RDF.
There's a function at MDAnalysis called something like "InterRDF" and its arguments appear to be atom types. Maybe I'm missing something, but I don't see how to either correct our CP2K .xyz trajectory files according to our .cell files using MDAnalysis.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAHy4cn8Z%2BS3ek2kC1S3TaGRApQTsqXWs-1Ebbi0uiMKxfC55TA%40mail.gmail.com.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAPc0%3DEsvkEP3VQ6r0cRjPtDT3hO%3DG4HPna2KE7Mos7XnYRy2GA%40mail.gmail.com.
Sorry, Josip, I'm pretty new to this. I can find out what .crd is. Which output should I put in .crd form? Thank you.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/4d27b4ab-adbe-4a6b-9b02-204814ed0ecd%40googlegroups.com.
Step Time [fs] Ax [Angstrom] Ay [Angstrom] Az [Angstrom] Bx [Angstrom] By [Angstrom] Bz [Angstrom] Cx [Angstrom] Cy [Angstrom] Cz [Angstrom] Volume [Angstrom^3]
0 0.000 13.6105000000 0.0000000000 0.0000000000 0.0000000000 13.6105000000 0.0000000000 0.0000000000 0.0000000000 13.6105000000 2521.2867393576
1 0.500 13.6102685896 0.0000000000 0.0000000000 0.0000000000 13.6102685896 0.0000000000 0.0000000000 0.0000000000 13.6102685896 2521.1581382194
2 1.000 13.6101388560 0.0000000000 0.0000000000 0.0000000000 13.6101388560 0.0000000000 0.0000000000 0.0000000000 13.6101388560 2521.0860435793
3 1.500 13.6101072636 0.0000000000 0.0000000000 0.0000000000 13.6101072636 0.0000000000 0.0000000000 0.0000000000 13.6101072636 2521.0684874332