<div dir="auto">Put output to .crd file for example.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Oct 23, 2019, 11:22 AM Ant Stone <<a href="mailto:ant...@gmail.com">ant...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>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. <br></div><div><br></div><div>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.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 23 Oct 2019 at 10:09, Josip Lovrić <<a href="mailto:josip7...@gmail.com" target="_blank" rel="noreferrer">josip7...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Have you checked mdanalysis? They have nice libraries for reading data and also analyze.<div><br></div><div>Josip</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">sri, 23. lis 2019. u 11:05 Ant <<a href="mailto:ant...@gmail.com" target="_blank" rel="noreferrer">ant...@gmail.com</a>> napisao je:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>I am re-posting a question I already asked in the hope that someone who can help will see it. <br></div><div><br></div><div>I already have NPT simulation results and would like to plot RDFs. I usually use VMD, but the RDF GUI only allows a single set of cell parameters. I need to be able to enter a distinct set of cell parameters at each time step. <br></div><div><br></div><div>Does anyone know whether it is possible to do this in VMD or if there is another piece of software that can do it? I have not found anything in my own searches. Thank you.<br></div></div>
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