Hi All,
I'm looking to perform a refinement with a combination of PCSs and
paramagnetic induced RDCs. Ideally, I would like to use a single
tensor object to describe them (i.e. have the Xax, Xrh, Euler Angles shared
between PCSs and RDCs)
If I write something as shown below, the Da would be properly set for PCS
refinement... but this would be much too large for the RDC restraints.
The relationship between Xax and Da should be something as follows:
Dax = ((Xax)/(30*u0*k*T))*(Bo**2*39.46)
Therefore, I would expect that I need to create two tensor objects: one for
RDCs and one for PCSs. Ideally though, they would share euler angles and be
proportional in axial and rhombic components, which I'm not sure how to do.
Apologies if there there is obvious answer (or I'm making a dumb mistake).
from varTensorTools import create_VarTensor
Metal_Tensors = {}
for (M, Xax, Xrh) in zip(Metals, Xax_Array, Xrh_Array):
oTensor = create_VarTensor(M)
oTensor.setDaMax(6000)
oTensor.setDa(Xax*10000/(12.0*3.14)) # Xax = 16.8 for Co2+
oTensor.setRh(abs(Xrh/Xax))
Metal_Tensors[M] = oTensor
from rdcPotTools import create_RDCPot
from varTensorTools import calcTensorOrientation
for M in Metals:
Para_Pot = PotList('Para_{}'.format(M))
Restraint = '{0}_NH_PCSs'.format(M)
PCS_File = 'PCS_tbl_Files/{0}_NH_PCSs.tbl'.format(M)
pcs_restr = create_RDCPot(Restraint, PCS_File, Metal_Tensors[M])
pcs_restr.setUseDistance(True)
pcs_restr.setScale(1.0)
pcs_restr.setShowAllRestraints(1)
pcs_restr.setThreshold(0.02)
Para_Pot.append(pcs_restr)
RDC_File = 'RDC_tbl_Files_Ave/{0}_HN_RDCs.tbl'.format(M)
Restraint = '{0}_HN_RDCs'.format(M, Res)
rdc_restr = create_RDCPot(Restraint, RDC_File, Metal_Tensors[M])
rdc_restr.setScale(0.1)
rdc_restr.setShowAllRestraints(1)
rdc_restr.setThreshold(1.5)
Para_Pot.append(rdc_restr)
Any help would be greatly appreciated.
Best,
John
--
*John B. Stiller*
Ph.D. Candidate
Kern Group
Department of Biochemistry
Brandeis University
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