I have a large number of conformers, and I want to reduce the conformer population by running a multiple minimization with redundant conformer elimination. It appears that I can save no more than 10,000 resulting conformers. How can I save more than 10,000 conformers?

There is a default limit of 10,000 resulting conformers for multiple minimizations in MacroModel. This limit can be increased by adding a MULT line to the jobname.com file. After setting up the job from Maestro, write out the job files, and add the following line to the resulting jobname.com file:

MULT 20000

This line will allow 20,000 maximum conformers. The format of the MULT line must follow the other lines in the jobname.com file. This is discussed in the MacroModel Reference Manual.

Next run the job from the command line in the normal manner

$SCHRODINGER/bmin jobname

and the conformer multiple minimization will proceed with an increased conformer limit.

If you want to run redundant conformer elimination without minimization, please try MacroModel → Redundant Conformer Elimination. This will eliminate redundant structures based on the indicated RMSD value and preexisting energies.

Keywords: Macromodel redundant conformer elimination MULT, Maestro

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