Hi all,
I would like to create a sort of potential E map within my unit cell. The idea is to loop over x, y and z grid points within certain step and perform Forcite->Energy.
I manage to solve the problem as follows:
It works, however, the problem is in the performace. To delete created probe atom, I have to loop over all atoms and that slows down the computation.
Another solution would be to create "probe" atom before loop and use "Translate" funcition. In this way computation is around 20 times faster, but the problem is I can not generate desired grid points. The coordinates are acumulated all the way and all atoms are basically in a single line.
- is there some other way how to delete probe atom, without looping over all atoms, or
- how to translate probe atom to exact coordinates specified in the loop with \$x, \$y and \$z?
Best wishes,
Bojan
I would like to create a sort of potential E map within my unit cell. The idea is to loop over x, y and z grid points within certain step and perform Forcite->Energy.
I manage to solve the problem as follows:
It works, however, the problem is in the performace. To delete created probe atom, I have to loop over all atoms and that slows down the computation.
Another solution would be to create "probe" atom before loop and use "Translate" funcition. In this way computation is around 20 times faster, but the problem is I can not generate desired grid points. The coordinates are acumulated all the way and all atoms are basically in a single line.
- is there some other way how to delete probe atom, without looping over all atoms, or
- how to translate probe atom to exact coordinates specified in the loop with \$x, \$y and \$z?
Best wishes,
Bojan
