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Delete atoms,bonds,angles and write data

Hello everybody,

is it possible in Ovito to delete atoms from data file and write a new data file ? I mean deleting only few atoms and not all particles of a particle type

 

Yes, you can use one of the Selection modifiers in conjunction with the Delete Seleted modifier and then export your file again.

What's the criterion you would like to base your selection on?

Quote from Constanze Kalcher on September 15, 2020, 2:26 pm

Yes, you can use one of the Selection modifiers in conjunction with the Delete Seleted modifier and then export your file again.

What's the criterion you would like to base your selection on?

I saw in one of the threads that it is possible by selecting particle IDs with the expression selection but can i delete lets say all particles from 8000 to 8050 and write a data file ? Does Ovito include in the deletion the bonds, angles etc ?

Sure, you can combine several conditions in the Boolean expression of the Expression selection modifier settings, e.g.

ParticleIdentifier < 8000 || ParticleIdentifier > 8050 to select all particles but 8000 to 8050 or

ParticleIdentifier >= 8000 && ParticleIdentifier <= 8050 to select all particles in the range 8000-8050 as an example.

Please also see

https://www.ovito.org/docs/current/particles.modifiers.expression_select.php

Quote from Constanze Kalcher on September 15, 2020, 2:38 pm

Sure, you can combine several conditions in the Boolean expression of the Expression selection modifier settings, e.g.

ParticleIdentifier < 8000 || ParticleIdentifier > 8050

Please also see

https://www.ovito.org/docs/current/particles.modifiers.expression_select.php

Can Ovito create DATA files from scratch with pdb files ?

I'm not sure I understand "create data file from scratch", but you can of course import a pdb file and export it as a lammps-data file if that's what you mean.

Quote from Constanze Kalcher on September 15, 2020, 3:20 pm

I'm not sure I understand "create data file from scratch", but you can of course import a pdb file and export it as a lammps-data file if that's what you mean.

exactly. Okay thats pretty good.

In case you haven't seen this already, here's a list of the currently available input and output formats.

https://www.ovito.org/docs/current/file_formats.php

 

Quote from Constanze Kalcher on September 15, 2020, 3:26 pm

In case you haven't seen this already, here's a list of the currently available input and output formats.

https://www.ovito.org/docs/current/file_formats.php

 

thank you.