Flag | Explanation |
---|---|
-qm XXX | Turn on QM representation for all residues with type XXX and specify that XXX carries no net charge. For instance if your ligand has residue type VIA (iso Viagra) use -qm VIA. If there is more than one VIA present in the structure then a separate QM group will be created for each one. |
-qm REA-1 | Turn on QM representation for all residues with type REA (retinoic acid) and specify that REA carries a net charge of minus one. |
-qm YYY+1 | Turn on QM representation for all residues with type YYY and specify that YYY carries a net charge of plus one. |
-qm FOO+1,BAR-1 | Turn on QM representation for all residues with types FOO and BAR and specify that FOO and BAR carries a net charge of plus one and minus one, respectively. |
-qm_weight Z | Change the weight for the QM representation in refinement. Z must be a positive number. Default QM weight is 16.0 because this seems to work well. |
-qm_helper prog | Use a QM helper executable other than the default fdynamo included as part of the BUSTER distribution. The helper program must be specified with a full path name. |
-qm_method meth | Specify the QM method to be used. The available methods depend on the helper. The default method is 'AUTO'. See links below for more information |
Page by Oliver Smart 03 Feb 2011. Any questions regarding our software or this wiki should be directed to buster-develop@globalphasing.com