Hello Till--
>
> The maxDisplacement did wonders for the calculation, although it
> needs 35 Angstrom for the set of Tb-induced PCSs. Is there any way
> to optimize the tensor such that all Lanthanides are at the same
> position?
I can think of two approaches:
1) use a single atom to represent the lanthanide in all data sets.
2) Do the calcXTensor procedure separately, as you are doing now, but
then restrain the positions to be the same during the remainder of the
calculation. This may be better, since there is no reason the
alignment tensors will be the same.
> Right now I use following input:
>
> lnAtom = AtomSel('resid 200 and name TB+3')[0]
>
> def init_tensor(name, pos, ln):
> t = create_VarTensor(name)
> t.setDa(abs(get_X_components(ln)['dXax']) * 1e30)
> t.setRh(abs(get_X_components(ln)['dXrh']) * 1e30)
> return t
>
>
> def fmt_tensor(t):
> dXax = "dXax: %7.4e" % t.Da()
> dXrh = "dXrh: %7.4e" % t.Rh()
> xyz = "(x,y,z): %s" % lnAtom.pos()
> return ', '.join([dXax, dXrh, xyz])
>
> LANTHANIDES = ['Tb', 'Ho', 'Yb', 'Tm']
>
> pcsSpecs = [(f'{ln}PCS', f'expdata/{ln}.tbl',
> init_tensor(f'{ln}PCS', lnAtom, ln)) for ln in LANTHANIDES]
>
> pcsPots = PotList('pcs')
> for (name, pcs_list, tensor) in pcsSpecs:
> pcsPot = rdcPotTools.create_RDCPot(name, pcs_list, oTensor=tensor)
> pcsPot.setUseDistance(True)
> pcsPot.setScale(1)
> pcsPot.setShowAllRestraints(True)
> pcsPot.setVerbose(True)
> tensors[name] = tensor
> pcsPots.append(pcsPot)
>
> for pot in pcsPots:
> print_header(f"{pot.instanceName()} tensor calculation")
> calcXTensor(pot.oTensor, maxDisplacement=35)
> print(fmt_tensor(pot.oTensor))
>
> giving me the following output:
>
> =========================== TbPCS tensor calculation
> ===========================
> Current tensor paramaters are: [7.85, 6.337, -13.026,
> 0.42100000000000004, 0.047151999999999986, 360.0, 360.0, 360.0]
> Opt failure. Trying with different metal coords
> > maxDisplacement. Trying with different metal coords
> Opt failure. Trying with different metal coords
> Opt failure. Trying with different metal coords
> Optimized tensor paramaters: [20.048839814743694, -14.238790696623267,
> 12.497844758778207, 6.440972097357804, 3.2500711156689386, 36.70794394974678,
> 61.71489965526524, 150.59060317636602]
> dXax: 6.4410e+00, dXrh: 5.0459e-01, (x,y,z): [ 20.049, -14.239,
> 12.498]
> =========================== HoPCS tensor calculation
> ===========================
> Current tensor paramaters are: [20.048839814743694, -14.238790696623267,
> 12.497844758778207, 0.18500000000000003, 0.01073000000000001, 360.0, 360.0,
> 360.0]
> Optimized tensor paramaters: [12.20767939491271, -3.0928574866850096,
> 10.45786248651365, -0.2613893990138944, -0.15388824548624594,
> 143.81489717326673, 69.85647207953299, 40.5484721773534]
> dXax: -2.6139e-01, dXrh: 5.8873e-01, (x,y,z): [ 12.208, -3.093,
> 10.458]
> =========================== YbPCS tensor calculation
> ===========================
> Current tensor paramaters are: [12.20767939491271, -3.0928574866850096,
> 10.45786248651365, 0.083, 0.004814000000000005, 360.0, 360.0, 360.0]
> Optimized tensor paramaters: [13.05731929409086, -1.4633119142431874,
> 9.026098800357362, -0.15565782500677988, -0.0536901499956898,
> 85.84530366261492, 133.59986034415567, 56.780559845445055]
> dXax: -1.5566e-01, dXrh: 3.4492e-01, (x,y,z): [ 13.057, -1.463,
> 9.026]
> =========================== TmPCS tensor calculation
> ===========================
> Current tensor paramaters are: [13.05731929409086, -1.4633119142431874,
> 9.026098800357362, 0.21899999999999997, 0.04401899999999999, 360.0, 360.0,
> 360.0]
> Opt failure. Trying with different metal coords
> Optimized tensor paramaters: [18.55987618612005, -8.735037801651153,
> 6.7649054404504625, 0.4318129276333319, 0.2578006080978475,
> 151.9353062239399, 75.5710173982344, 26.013551062651004]
> dXax: 4.3181e-01, dXrh: 5.9702e-01, (x,y,z): [ 18.560, -8.735,
> 6.765]
>
> I also wonder why the axial/rhombic components of the tensor are not
> always the same as the ones reported by the calculation.
I'm not certain what you mean by this. The Das seem to be the same to
me, and the one value of Rh I spot-checked was consistent.
>
> Now to the real problem, the simulated annealing. My annealing
> function starts like this:
>
> calcD_G: singular D matrix: { { 0 } }
> H matrix: { { 0.749263, 0.556428, 0.359155, 0, 0, 0 } }
> node level: 2
> number of children: 1
> atoms:
> 2545 ANI 5000 Z : { 0.727034, 0.536782, 0.339489 }
>
This indicates a problem with the IVM setup. I *might* be able to figure
out the problem if you send the complete script.
best regards--
Charles
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