Can folks untoggle the molecular weight mean deviation check in
phenix.autoMR on the ensembles input?
I want to use an ensemble of coordinates generated by the Mustangs
server from a SSM alignment. Therefore, by design the 10 PDBs input to
phenix.autoMR vary greatly in molecular weight from their mean value,
but the whole is likely an excellent probe for molecular replacement.
However, I am stymied by phenix.autoMR:
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FATAL RUNTIME ERROR: Molecular weight of
/home/jrt04/Desktop/GB1STAS/MUSTANGServer_10_1.6_0_sculpt-coot-0.pdb
(6610.56) deviates more than 20% from the mean (3977.08). This pdb file
may contain domains or water not present in the other files.
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I understand why this check might be of utility to the unobservant. How
can I disable this test?
Many thanks,
Jim
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James R. Thompson