Author Topic: Creating histograms of bond lengths  (Read 94 times)

coffee4kepi

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Creating histograms of bond lengths
« on: May 25, 2018, 04:20:11 AM »
Hi all,

I am trying to create an histogram of bond lengths (starting from a VASP XDATCAR_* set of files), but I am not able to do it.
With v2.9 I compute the bonds with the proper modifier, select the species and cutoff  I like, go to histogram, select to operate on bonds, but then the property list is empty.
With v3.0_dev190 I am not even able to select the compute bond modifier, which is grayed and non-selectable (even in the histogram panel).

What am I missing here?

Thank you in advance,

Aldo

Alexander Stukowski

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Re: Creating histograms of bond lengths
« Reply #1 on: May 25, 2018, 04:37:02 PM »
Dear Aldo,

I think you forgot to add the Compute bond lengths modifier. At least you didn't mention it in your description.

This modifier needs to be inserted after the Create Bonds modifier, and before the Histogram modifier. The Create Bonds modifier only creates bonds but doesn't compute their lengths.

-Alex