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Article ID: 97 - Last Modified:

When I perform an NBO calculation in Jaguar, some of the output files seem to be missing. Why is this?

Our software doesn't know about all the NBO output files so they may not be copied from the temporary location for the calculation to the working directory. If you write out the input files for the job in Maestro then the job may be submitted at the command line with the -SAVE flag.

$SCHRODINGER/jaguar run _HOST hostname -SAVE

When the job finishes there will be a zip file in the working directory including all the job files. When this is unzipped, the NBO files should be present.

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