Hi
I'm having a problem with a simple modelling task in 6.2. I get the
following error
pick_re_612_> Number of MODEL atoms, selected restraints; 1440
13788
TOP_________> 393 234 OPTIMIZE
pair2___223E> Array too small. Increase MPAIRS
current maximum, current need: 4320 4320
recover____E> ERROR_STATUS >= STOP_ON_ERROR: 1 1
I see that this problem has been reported twice before but I didn't find
any answer.
What's new in this case is that I can run the same task file (on a
different machine) with Modeller 6a with no problems.
Any thoughts as to what's going on?
Thanks in advance.
Daniel
PS Attaching the top and alignment files.
+-------------------------------------------------------------------------+
| Dr Daniel John Rigden |
| CENARGEN/EMBRAPA | e-mail: |
| Parque Estacao Biologica | http://www.cenargen.embrapa.br |
| PqEB - Final - Av. W3 Norte | Phone: +55 (61)448-4741 |
| 70770-900, Brasilia-D.F.-BRAZIL | Fax: +55 (61)340-3658 |
+-------------------------------------------------------------------------+
INCLUDE
SET ALNFILE = 'as_meta1.modellerinput'
SET KNOWNS = '1DLP_sub'
SET SEQUENCE = 'as_meta1'
SET ATOM_FILES_DIRECTORY = '/home/daniel/lyase/model_construction'
SET STARTING_MODEL = 1
SET ENDING_MODEL = 10
SET HETATM_IO ON
SET RAND_SEED = -6482
SET DEVIATION = 4
#####################################################################
# Change some of the defaults for more rigorous optimisation
#####################################################################
SET LIBRARY_SCHEDULE = 1 # 1 ... thorough var target func schedule
#SET LIBRARY_SCHEDULE = 4 # 1 ... thorough var target func schedule
# 4 ... faster var target func schedule
SET MAX_VAR_ITERATIONS = 400 # maximal numb of iterations for the cycles
#SET MAX_VAR_ITERATIONS = 200 # maximal numb of iterations for the cycles
#SET MAX_VAR_ITERATIONS = 50 # maximal numb of iterations for the cycles
# of the variable target function method
#SET MD_LEVEL = 'nothing' # what kind of optimization is done after
SET MD_LEVEL = 'refine1' # what kind of optimization is done after
#SET MD_LEVEL = 'refine3' # what kind of optimization is done after
# the variable target function method:
# 'nothing' ... nothing;
# 'refine1' ... thorough MD annealing;
# 'refine2' ... fast MD annealing;
# 'refine3' ... very fast MD annealing;
#SET REPEAT_OPTIMIZATION = 2 # how many times the whole optimization
SET REPEAT_OPTIMIZATION = 1 # how many times the whole optimization
# schedule (variable target function
# method and refinement) is repeated
# for each initial model;
SET FINAL_MALIGN3D = 0 # 0 ... do not do MALIGN3D and write
# superposed templates & models
# at the end of 'model'
# 1 ... do that.
SET OUTPUT_CONTROL = 1 1 1 1 # write real_output, notes, warnings, errors
SET OUTPUT = 'REPORT LONG'
#SET OUTPUT = 'NO_REPORT SHORT'
#####################################################################
CALL ROUTINE = 'model'