From: sreetama das
Date: 3 February 2012 09:28
Date: 3 February 2012 09:28
Dear All,
I am trying to superpose 2 chains from the same pdb file. I have generated 2 separate pdb files, each with one chain, using PDBSET.
When I run LSQKAB with the 2 generated files (on UBUNTU 10.04, ccp4 6.2) it fails to run. The 2 input files CONTAIN the columns for occupancies and B-factors. ( some old mails in the BB mention checking if these columns are present)
details of the error are:
############################
OPEN FILES AS REQUESTED
opening coordinate file of model to be moved
Logical name: XYZIN2 File name :/abc/def/../../*2.pdb
pdb file is being opened on unit 1 for input
Matrices derived from CRYST1 CARD in COORDINATE FILE
RF RO
matrices .....
logical name: XYZOUT filename: /abc/def/../../*12.pdb
pdb file is being opened on unit 2 for output
opening coordinate file of fixed model
logical name:XYZIN1 filename:/abc/def/../../*1.pdb
pdb file is being opened on unit 3 for input
MAtrices derived from cryst1 card in coord. file
RF RO
matrices...
FORMATTED UNKNOWN file opened on unit 7
logical name: RMSTAB, filename :/abc/def/../../*_rmstab.graph
FORMATTED UNKNOWN file opened on unit 8
logical name: DELTAS, filename: /abc/def/../../*_deltas.log
** ZERO OCCUPANCIES IN WORKING SET** 0.0
** ZERO OCCUPANCIES IN REFERENCE SET** 0.0
LSQKAB: ***ERROR - YOU HAVE FAILED TO FIND ANY ATOMS TO FIT ***
##############################################
Any idea how to fix the problem?
When I run LSQKAB with the 2 generated files (on UBUNTU 10.04, ccp4 6.2) it fails to run. The 2 input files CONTAIN the columns for occupancies and B-factors. ( some old mails in the BB mention checking if these columns are present)
details of the error are:
############################
OPEN FILES AS REQUESTED
opening coordinate file of model to be moved
Logical name: XYZIN2 File name :/abc/def/../../*2.pdb
pdb file is being opened on unit 1 for input
Matrices derived from CRYST1 CARD in COORDINATE FILE
RF RO
matrices .....
logical name: XYZOUT filename: /abc/def/../../*12.pdb
pdb file is being opened on unit 2 for output
opening coordinate file of fixed model
logical name:XYZIN1 filename:/abc/def/../../*1.pdb
pdb file is being opened on unit 3 for input
MAtrices derived from cryst1 card in coord. file
RF RO
matrices...
FORMATTED UNKNOWN file opened on unit 7
logical name: RMSTAB, filename :/abc/def/../../*_rmstab.graph
FORMATTED UNKNOWN file opened on unit 8
logical name: DELTAS, filename: /abc/def/../../*_deltas.log
** ZERO OCCUPANCIES IN WORKING SET** 0.0
** ZERO OCCUPANCIES IN REFERENCE SET** 0.0
LSQKAB: ***ERROR - YOU HAVE FAILED TO FIND ANY ATOMS TO FIT ***
##############################################
Any idea how to fix the problem?
Thanks in advance,
regards,
sreetama
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