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Re: [ccp4bb]: ESD of distances!



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> > As a small molecule crystallographer in my previous birth, I used a
> > program  called PARST (by Prof. Nardelli) to calculate the Min and MAxi
> > distances between atoms taking into account the B-factors of atoms.  I
> > cannot use PARST now as my molecule is too big.
>
> > P.S:  I am now refining two more proteins at this resolution the sizes are
> > from 60AA in asym, 325AA in Asym unit and 1500AA in asymm unit.  So, I do
> > not want to be changing dimensions in PARST to do 1500AA.....
>
> Why not?  You apparently had enough memory to do full-matrix in shelx,
> so you must therefore have ample memory for the PARST arrays.

  My guess is he used CGLS as recommended for large molecules and not
  full-matrix least-squares.

  L.