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.
On 8/4/02 3:24 PM, "AA_Canutescu(a)fccc.edu" <AA_Canutescu(a)fccc.edu> 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
> previous version(mod6a), I used to create a top file like this, and everything
> worked ok:
> 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'
> 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
> Closing time : 2002/04/08
> 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
> 7.2 with kernal 2.4.7-10
> Adrian Canutescu