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