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, "AA_Canutescu@fccc.edu" AA_Canutescu@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 > 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