Dear all,
I am currently aiming to do PCS-based refinement with XPLOR. However, my input, which I tried figuring out from this list and eginput/gb1_rdc, causes some troubles.
First, this is my script for loading the data and trying to fit the tensor (with annealing):
#!/usr/local/bin/pyXplor import protocol from ivm import IVM protocol.loadPDB('lbt-cbm.pdb') geometry = IVM() from varTensorTools import create_VarTensor, calcTensorOrientation from pcsTools import calcXTensor import rdcPotTools varTensor = create_VarTensor('TbVar') pcsPot = rdcPotTools.create_RDCPot('XXXX', 'pcs-test.tbl', oTensor=varTensor) varTensor.setUseDistance(True) varTensor.setShowAllRestraints(1) varTensor.setThreshold(0.005) calcTensorOrientation(varTensor) calcXTensor(varTensor) The metal is set up in my PDB file like so:
ATOM 2544 TB TB A 200 7.745 6.226 -13.550 1.00 16.25 TB3+ And the restraints, based on this mailing list are put in with the formatting:
assign () () () () ( resid 200 and name TB ) ( resid 22 and name H ) -0.30100 0.02000 Running this crashes the interpreter with:
SystemError: xplor-nih error: error reading restraint: selection string resid 200 and name TB selects no atoms Any suggestions on how to get it to run?
All the best,
Till
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