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Re: MODELLER



Hi,

Can you please send me your .top and .log and all input files and I'll run
it here. I can't actually see which part of .top fails. I presume it's "CALL
ROUTINE = 'loop'      # do loop modeling", but I don't wanna guess.

Best,
Bozidar



On 8/4/02 3:24 PM, "" <> wrote:

> Dear Bozidar,
> 
> 
>  I downloaded the last version of MODELLER and I am running into some
> problems. For the time being, I use MODELLER mostly for loop modeling. Using
> the
> previous version(mod6a), I used to create a top file like this, and everything
> worked ok:
> 
> INCLUDE
> SET OUTPUT_CONTROL  = 1 0 0 1 0     # Set to 1 1 1 1 0 for debugging.
> SET SEQUENCE = '1dysA_47-50'
> SET LOOP_MODEL = '1dysA_47-50.pdb'
> SET LOOP_MD_LEVEL = 'refine2'   # refine3 - fastest
>                               # refine2 - medium
>                               # refine1 - most thorough
> SET LOOP_STARTING_MODEL = 1
> SET LOOP_ENDING_MODEL = 3  # number of loop models
> SET RAND_SEED = -38901    # change for different starting models
> CALL ROUTINE = 'loop'      # do loop modeling
> 
> # Pick model residues that need to be refined.
> 
> SUBROUTINE ROUTINE = 'select_loop_atoms'  # Uncomment if you also want to
> optimize the environment:
> # SET SELECTION_SEARCH = 'SPHERE_SEGMENT', SPHERE_RADIUS = 6
> PICK_ATOMS SELECTION_SEGMENT = '47:A' '50:A', SELECTION_STATUS = 'initialize'
> RETURN
> END_SUBROUTINE
> 
> 
>  With the newest version of MODELLER that I downloaded last week, doesn't work
> anymore. I receive an error message in the end of.log file like this:
> 
> act10___551E> No such routine:
> recover____E> ERROR_STATUS >= STOP_ON_ERROR:        1       1
> 
> Dynamically allocated memory at          finish [B,kB,MB]:     28478873
> 27811.400    27.160
> Starting time                                            : 2002/04/08
> 14:20:40.274
> Closing time                                             : 2002/04/08
> 14:20:51.421
> Total CPU time [seconds]                                 :      11.00
> 
> 
> Could you help me please regarding this matter? Could you also tell me if
> there is any dependency needed(some libraries, fortran, etc)? I am using
> RedHat
> 7.2 with kernal 2.4.7-10
> 
> 
> 
> Thanks,
> 
> Adrian Canutescu