Hi Charles,
I'm trying to refine a structure using 3 PCS data sets. As you suggested in the
previous emails, I used RDC term to fit PCS data:
from rdcPotTools import create_RDCPot, scale_toNH
rdcs = PotList('rdc')
for (medium,expt,file, scale) in \
[('cobalt','pcs' ,'Co_pcs.tbl' ,1)]:
rdc = create_RDCPot("%s_%s"%(medium,expt),file,media[medium])
rdc.setUseDistance(True) # needed for pcs.
rdc.setGyroB (1)
rdc.setShowAllRestraints(1) # all restraints are pronted during analysis
rdc.setThreshold(0.02) # in ppm
my input data looks like below:
assign ( resid 600 and name OO )
( resid 600 and name Z )
( resid 600 and name X )
( resid 600 and name Y )
( resid 600 and name Co )
( resid 4 and name HN ) 0.156 0.0100
I just added the terms needed for PCS according to your previous emails :
https://list.nih.gov/cgi-bin/wa.exe?A2=ind1409&L=XPLOR-NIH&P=R257&X=OB132F601BE5013CBDA&Y=zhuwenkai931022%40gmail.com
However, I didn't find the "convertPCS" function in pcsTools module. I'm
wondering which constant ( rdc.setGyroB(?)) I should put to convert pcs to rdc
for the refinement? Could you please also let me know if I need to make other
modifications in /eginput/gb1_rdc/refine.py script for PCSs refinement? Any
suggestions from you would be much appreciated!
Thank you very much!
Best,
Wenkai
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