[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
Re: [ccp4bb]: ESD of distances!
*** For details on how to be removed from this list visit the ***
*** CCP4 home page http://www.ccp4.ac.uk ***
> > 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.