[modeller_usage] where can I get file.crv file.cav by write_date

[Shu-Qun Liu <>]

Dear Modeller Users and Developers,

  The WRITE_DATA command can write the selected
types of data (such as PSA DIH NGH SSM CRV CAV CROSS-SECTIONS) 
about the MODEL to a corresponding file. The example script 
write_data.top in the path 'modeller7v7/example/commands' is:

# Example for: WRITE_DATA

# This will calculate solvent accessibility, dihedral angles, and
# residue-residue neighbors for a structure in the PDB file.

SET OUTPUT_CONTROL = 1 1 1 1 1

# Get topology library for radii and the model without waters and
# HETATMs:
READ_TOPOLOGY FILE = '$(LIB)/top_heav.lib'
SET HETATM_IO = off, WATER_IO = off
READ_MODEL FILE = '1fas'

# Calculate residue solvent accessibilities, dihedral angles, and
# residue-residue neighbors:
SET RADII_FACTOR = 1.0 # The default is 0.82 (for soft-sphere
restraints) WRITE_DATA FILE = '1fas', OUTPUT = 'PSA DIH NGH SSM CRV'

After I run this script, I can get corresponding files: 1fas.dih 
1fas.ngh  1fas.psa  1fas.sol  1fas.ssm. However, when I changed the 
last line "WRITE_DATA FILE = '1fas', OUTPUT = 'PSA DIH NGH SSM CRV'"
into "WRITE_DATA FILE = '1fas', OUTPUT = 'ALL'" or 
"WRITE_DATA FILE = '1fas', OUTPUT = 'CRV CAV CROSS-SECTIONS'", I can 
not find 1fas.crv, 1fas.cav in the ouput directory. And there is no 
information on writing 1fas.crv and 1fas.cav in write_data.log file.
Where can I get these two files or information about mainchain
curvatures and protein internal cavity volums? is it a bug?

Best regards

Shuqun Liu