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Article ID: 508 - Last Modified: June 6, 2011

I just finished optimization of a big molecule with Jaguar when I found that the surface I requested was clipped at the ends of molecule. How do I correct this?

The solution that will probably work is to enter some numbers in the "Box size adjustment" text box for the Properties → Surfaces options when you set up the job. You don't need to re-run the whole optimization; just load the restart file into the Jaguar panel, and enter some value into the "Box size adjustment" field (around 3-5 Å might be enough) and re-create the surface in a single-point calculation.

Keywords: clipped surface , box size , adjustment, Maestro, Jaguar

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