Hello Carlo--
> I'm asking this because in the very beginning I fed XPLOR-NIH with a set
> calculated as
> RDC = |aligned splitting| - |isotropic splitting|
> and activating the correctGyromagneticSign() function. In a second
> experiment, I used the following definition:
> RDC = sign(J)*( |aligned splitting| - |isotropic splitting| )
> for introducing the correct signs due to the negative gyromagnetic ratio of
> nitrogen directly in my input files. Needless to say,
> the correctGyromagneticSign() function was avoided in this case.
You need to call correctGyromagneticSigns before the calls to
create_RDCPot. i.e.
from rdcPotTools import create_RDCPot, scale_toNH, correctGyromagneticSigns
correctGyromagneticSigns()
rdcs = PotList('rdc')
for (medium,expt,file, scale) in \
[('p','NH' ,'gyrNH_20110823.tbl' ,1),
('p','NCO' ,'gyrNCO_20110823.tbl' ,4.0),
('p','CACO' ,'gyrCAC_20110822.tbl' ,10.0)
]:
rdc = create_RDCPot("%s_%s"%(medium,expt),file,media[medium])
rdc.setPotType('square')
scale_toNH(rdc)
rdc.setScale(scale)
rdc.setShowAllRestraints(1) #all restraints are printed during analysis
rdc.setThreshold(1.0) # in Hz
rdcs.append(rdc)
pass
potList.append(rdcs)
rampedParams.append( MultRamp(0.00005,2.8, "rdcs.setScale( VALUE )") )
hope this fixes things--
Charles
pgpakEPoNTsCk.pgp
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