I was trying to convert a crystal structure into a LAMMPS data file in Avogadro but whenever I type .lmpdat as an extension, it says "The file name is not valid". Can you tell me any solution?

i.e. I have also tried .lmp extension

I have been following this tutorial: https://avogadro.cc/docs/extensions/lammps-input-for-water/

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    $\begingroup$ While I can't provide help with Avogadro, I wanted to let you know that this can also be done using ASE. $\endgroup$ Commented Jun 27, 2020 at 15:49
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    $\begingroup$ +1. Welcome to our site! We hope to see much more of you here!! As for your problem, I think you might have to be more specific about what exactly you did. I looked at the link you provided and I guess it's the section "Generate the LAMMPS parameters file" that caused a problem for you, at step 3 of that section. The screenshot on that site says .lmp but your question says that you typed .lmpdat. Have you tried just .lmp? If you could be a bit more specific and maybe show screenshots of what you did, it might be helpful. Hopefully we get your problem solved quickly! $\endgroup$ Commented Jun 27, 2020 at 15:54
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    $\begingroup$ I had no issue getting this to work for methane or silver. Assuming you did a normal install of Avogadro, it should have OpenBabel installed as well, which is what actually does the conversion. At the moment, we don't have enough information to address your question. $\endgroup$
    – Tyberius
    Commented Jun 29, 2020 at 14:33
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    $\begingroup$ You don't mention what version of Avogadro you're using, but I'd recommend posting at discuss.avogadro.cc - although suffice to say that a new script is probably more useful. $\endgroup$ Commented Jun 30, 2020 at 13:29
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    $\begingroup$ I’m voting to close this question because the post has been abandoned by the user, who has not signed in since 1 day after asking the question; and Tyberius says that more details are required; and perhaps someone familiar with the Avogadro forum can see whether or not the user followed Geoff's advice to ask the question there. $\endgroup$ Commented Jul 11, 2020 at 3:32


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