[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

ACCESSIBILITY_TYPE



How do I (or is it possible to ) to specify the solvent
accessibility of residues with ACCESSIBILITY_TYPE in
MAKE_CONSTRAINTS ?
Is there a specific RESTRAINT_TYPE associated with it ?

Here is my input 

# Test for restraints on accessibility (?)  
READ_TOPOLOGY FILE '$(LIB)/top_heav.lib' 
READ_PARAMETERS FILE ='$(LIB)/par.lib' 
SET ATOM_FILES_DIRECTORY = './' READ_MODEL FILE = 'test.ent',
MODEL_SEGMENT = '1:' '7:' SEQUENCE_TO_ALI ATOM_FILES = 'test.ent',
ALIGN_CODES = 'test.ali' SEQUENCE_TO_ALI ADD_SEQUENCE = on , 
ATOM_FILES = ATOM_FILES 'test.ini', ; 
ALIGN_CODES = ALIGN_CODES 'test-ini' 
GENERATE_TOPOLOGY SEQUENCE = 'test-ini' 
TRANSFER_XYZ BUILD_MODEL
INITIALIZE_XYZ = off 
WRITE_MODEL FILE 'test.ini' 
SET ACCESSIBILITY_TYPE = 8 
MAKE_RESTRAINTS RESTRAINT_TYPE = 'sphere' 
WRITE_RESTRAINTS FILE = 'test-1.rsr' 
ENERGY DYNAMIC_SPHERE = off
ENERGY
WRITE_DATA FILE = 'test' , OUTPUT='psa'

Thanks
Germana Paterlini

Department of Medicinal Chemistry
University of Minnesota
Minneapolis, MN 55455