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Article ID: 335 - Last Modified:

Can I perform a minimization on my structure keeping the bond torsions fixed? Just the bond lengths and angles would be optimized.

Yes, MacroModel has such a feature. It is called FXCO and you can read about it in the MacroModel Reference Manual. You will need to add the FXCO opcode to a MacroModel file, and run the job from the command line. To obtain a file, set up the minimization from Maestro like normal, then click "Write" to write the job files. Add the FXCO line to the resulting file with a text editor using the same format as the other opcodes. Then run the computation from the command line in the normal manner.

$SCHRODINGER/bmin jobname -HOST host

Keywords: fixed torsion, MacroModel, Maestro

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