Re: Inclusion of zinc atoms, Add_restraint problem?
I solved the problem. This was the original top file:
INCLUDE # Include the predefined TOP routines
SET OUTPUT_CONTROL = 1 1 1 1 1 # uncomment to produce a large log file
SET ALNFILE = 'alignment1.txt' # alignment filename
SET KNOWNS = '1PTQ' # codes of the templates
SET SEQUENCE = 'pkci' # code of the target
#SET TOPOLOGY_MODEL = 1
SET HETATM_IO = on
SET TOPLIB = '$(LIB)/top.lib'
SET PARLIB = '$(LIB)/par.lib'
#SET ATOM_FILES_DIRECTORY = './:../atom_files' # directories for input atom files
SET STARTING_MODEL= 1 # index of the first model
SET ENDING_MODEL = 1 # index of the last model
# (determines how many models to calculate)
CALL ROUTINE = 'model' # do homology modelling
SUBROUTINE ROUTINE = 'special_restraints'
ADD_RESTRAINT ATOM_IDS = 'SG:14' 'ZN:55', ;
RESTRAINT_PARAMETERS = 3 1 1 27 2 2 0 3.0 0.1
ADD_RESTRAINT ATOM_IDS = 'SG:17' 'ZN:55', ;
RESTRAINT_PARAMETERS = 3 1 1 27 2 2 0 3.0 0.1
ADD_RESTRAINT ATOM_IDS = 'NE2:39' 'ZN:55', ;
RESTRAINT_PARAMETERS = 3 1 1 27 2 2 0 3.0 0.1
ADD_RESTRAINT ATOM_IDS = 'SG:42' 'ZN:55', ;
RESTRAINT_PARAMETERS = 3 1 1 27 2 2 0 3.0 0.1
ADD_RESTRAINT ATOM_IDS = 'SG:31' 'ZN:54', ;
RESTRAINT_PARAMETERS = 3 1 1 27 2 2 0 3.0 0.1
ADD_RESTRAINT ATOM_IDS = 'SG:34' 'ZN:54', ;
RESTRAINT_PARAMETERS = 3 1 1 27 2 2 0 3.0 0.1
ADD_RESTRAINT ATOM_IDS = 'SG:50' 'ZN:54', ;
RESTRAINT_PARAMETERS = 3 1 1 27 2 2 0 3.0 0.1
ADD_RESTRAINT ATOM_IDS = 'NE2:53' 'ZN:54', ;
RESTRAINT_PARAMETERS = 3 1 1 27 2 2 0 3.0 0.1
RETURN
END_SUBROUTINE
I was using top.lib (all hydrogen topology). When I changed it to top_heav things work.
Alfredo Cardenas
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Cardenas, Alfredo