Author Topic: Accuracy of "create bonds" command  (Read 268 times)

Dori

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Accuracy of "create bonds" command
« on: January 28, 2019, 01:54:29 AM »
Hello everyone,

Does the command "create bonds" in OVITO "accurately" illustrates the bonds?

Thanks,
Dori

Constanze Kalcher

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Re: Accuracy of "create bonds" command
« Reply #1 on: January 28, 2019, 09:44:21 AM »
Hello Dori,

can you elaborate that question? What do you mean by "accurate bond"?

-Constanze

Dori

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Re: Accuracy of "create bonds" command
« Reply #2 on: January 29, 2019, 01:37:30 AM »
Dear Constanze,
Thank you for your questions.

In the attached word file, in fig. 1 the system is in a solid state and in fig.2 the system is in a liquid state. I have verified that by checking other factors that change for the solid and liquid. However, When I use the "create bonds" modification it creates bonds for both systems exactly the same way.

Best,
Dori

Constanze Kalcher

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Re: Accuracy of "create bonds" command
« Reply #3 on: January 29, 2019, 11:08:57 AM »
Dear Dori,

I'm still having trouble understanding the issue, but note that the Create bonds modifier calculates bond vectors based on a distance criterion, i.e. for the specified cutoff "no more" than a bond-vector will be generated for each found neighbor atom within that cutoff.
http://www.ovito.org/manual_testing/particles.modifiers.create_bonds.html

So in a way you as a user control (via the cutoff value) when two atoms are supposed to be connected through a "bond". Does that answer your question?

-Constanze