I am trying to reproduce bond lengths for a crystal and compare to published data.
I am using the ‘bond’ keyword to try and do this, but my output always states “No bonds found for any atoms in the system”. Having read some other posts on the forum some people say to change the cutoff distance using cutd. But this has made no difference for me.
I am unsure if I am using cutd correctly, if anyone could give me insight on what the line of code should looks like with this or any other possible ideas for what I need to do to calculate bond lengths that would be amazing.
The key thing in “cutd” is the “d” for distance, rather than “b” for bond. If you add the “distance” keyword then you’ll see that cutd changes the range of distances computed. Bonds are specific interactions that are defined by “connect” or found automatically if you use the “molecule” keyword or similar.