From: Tim Isgro (timisgro_at_ks.uiuc.edu)
Date: Tue May 11 2004 - 00:01:55 CDT
Hi Olya,
Make sure that the files you have specified for 'coordinates' (or
'bincoordinates') and 'fixedatomsfile' are the same, except for the fact
that the 'fixedatomsfile' should have a '1.00' (anything other than '0.00'
should work) in the beta or occupancy column (whichever you specify
with 'fixedatomscolumn') for each atom you want to have fixed. The two
files can be exactly the same one, since the coordinates command doesn't
worry about the beta or occupancy columns.
Tim
On Thu, 6 May 2004, Olya Kravchenko wrote:
> Hi all! I have the following problem. I'm trying to run dynamics for my
> protein with backbone atoms fixed. I get the following error message:
>
> FATAL ERROR: Number of atoms in fixed atoms PDB doesn't match coordinate PDB
>
> and then program quits. What am I doing wrong?
>
> Thanks!
>
> Olga
>
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