breogan
Hi,
I am trying to carry out a batch processing of a porous material which presents guest molecules inside.
My idea was study how occupancy evolves with the temperature. However, I have seen that once the guest molecules occupancy is residual they move towards non-logical positions, affecting other guest molecules occupancy.
To avoid that, I was wondering if it is possible to eliminate one atom of the .inp file in the batch mode when its occupancy drops below certain value?
Thanks,
Breogan
mfisch
Maybe define two strs, one with the atom in, the other one with the atom not in. Then use the IF statement to define which phase is used if occ > a certain value. This will however only switch from the phase with the atom in to the one with the atom out but not back.
Cheers
Martin
breogan
Thanks Martin, it is a great idea!
I will try to use several structures with the IF statement.
mfisch
BTW in version 5 there is a command remove_phase which can maybe used to do that (check the Topas.inc macro library).
johnsoevans
An alternate approach: if it's appropriate for your structure I'd be tempted to just try putting min/max values on the coordinates of the guest molecule to start with. That would stop it wandering towards another site.
John
breogan
John, putting min/max values has worked with several compound. However, now I would need the structure switching.
I am trying define the two structures with the IF occ > 0.02 THEN ... ELSE ... statement.
However, I get an error when I run Topas (*** Error loading sstring_in at { If } unknown or misplaced keyword).
I was wondering if anyone could indicate me how I should write this statement.
Cheers,
Breogan