Hello,
I am trying to calculate the per residue SAP scores of a protein structure using Rosetta scripts. The .xml script I am using is shown below.
<ROSETTASCRIPTS>
<SCOREFXNS>
</SCOREFXNS>
<RESIDUE_SELECTORS>
</RESIDUE_SELECTORS>
<FILTERS>
</FILTERS>
<SIMPLE_METRICS>
<PerResidueSapScoreMetric name="sapscore"/>
</SIMPLE_METRICS>
<MOVERS>
<RunSimpleMetrics name="run_metrics1" metrics="sapscore"/>
</MOVERS>
<PROTOCOLS>
<Add mover_name="run_metrics1"/>
</PROTOCOLS>
</ROSETTASCRIPTS>
I run the xml script using the command ../bin/rosetta_scripts.default.linuxgccrelease -s abc.pdb -parser:protocol sapscore.xml
I am getting the following error:
Error messages were:From line 9:Error: Element 'PerResidueSapScoreMetric': This element is not expected. Expected is one of ( CompositeEnergyMetric, DihedralDistanceMetric, ElectrostaticComplementarityMetric, HbondMetric, InteractionEnergyMetric, InteractionGraphSummaryMetric, PerResidueClashMetric, PerResidueDensityFitMetric, PerResidueEnergyMetric, PerResidueGlycanLayerMetric ).
I got the PerResidueSapScoreMetric from https://new.rosettacommons.org/docs/latest/rosetta_basics/scoring/sap-constraint . Kindly let me know if there is something wrong with my script.
Thanks
Which version of Rosetta are you using? The PerResidueSapScoreMetric shoud be present in Rosetta 3.13 and all the weekly releases from 2021 on.
I am using Rosetta/3.12-foss-2019a. I will work with my IT people to get the latest one. Thanks for the reply.