How do I convert my QSite 4.0 input to the QSite 4.5 format?

QSite 4.5 introduced a new input file format, which can be read and written by Maestro. There is no automatic conversion of earlier formats to QSite 4.5 format. You can still run QSite from the command line with the QSite 4.0 format, but the restart files will still be in 4.0 format. To run QSite 4.5 for an old set of input, you should read the structure file into Maestro and reset all the settings in the QSite panel.

If you want to run QSite 4.0, you can convert old input files to the 4.0 format using the command:

$SCHRODINGER/utilities/mkqsinput jobname.inp

Only the name of the .inp file needs to be supplied as an argument. The corresponding jobname.jaguar.in file is assumed to be in the same directory as the .inp file, and the script prints an error if this is not the case. The script essentially combines the two old files into a single new file. Note that the script also changes OPLS1999 to OPLS2001, because the use of OPLS2001 is strongly recommended over OPLS1999. If you wish to retain OPLS1999, edit the new input file produced by the script and change the force field.

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