Dear Norman,
That did the trick! And was easy to do...
Thanks a lot,
Anita
Dear Anita
You could try adding the following additional line of input:
rotate matrix 1 0 0 0 1 0 0 0 1
This multiplies the data in XYZINM by the identity matrix (so that
the data should be unchanged) but has the side effect of forcing the
program to read in the XYZINF input file.
Norman
From: CCP4 bulletin board [mailto:ccp...@jiscmail.ac.uk] On Behalf
Of Anita Lewit-Bentley
Sent: 16 March 2009 14:59
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] LSQKAB error
Dear all,
I am trying to compare several related structures using LSQKAB. In
order to refine the superpositions, I'd like to use the option
"radius", to see the relative postion of certain residues within a
given distance from a common point.
The programme reads the commands OK:
" ALL ATOMS MORE THAN 30.000 ANGSTROMS FROM REFERENCE POINT 46.520
37.890 40.280 EXCLUDED"
as well as the fixed input coordinate file:
" Logical name: XYZIN2 File name: wtC_on_MnA_SSM.pdb
PDB file is being opened on unit 1 for INPUT."
No sign of any other file being opened/read, but the following error
message is output instead:
" LSQKAB: ERROR: in XYZADVANCE file has not been opened
LSQKAB: ERROR: in XYZADVANCE file has not been opened "
and the job stops.
This happens for both ccp4 versions 6.0.2 and 6.1.1.
Is there a working version of the programme somewhere? If not, what
other programme could do the same thing (in a simple way...)?
Thanks for any suggestions!
Anita
Anita Lewit-Bentley
Unité d'Immunologie Structurale
CNRS URA 2185
Département de Biologie Structurale & Chimie
Institut Pasteur
25 rue du Dr. Roux
75724 Paris cedex 15
FRANCE
Tel: 33- (0)1 45 68 88 95
FAX: 33-(0)1 40 61 30 74
email: ale...@pasteur.fr
