One more note:
Karl Gruber wrote: > > Dear all, > > I am a new user of Modeller (vers. 4h, June 16, 1997) and I hope that > this list is still alive. I have encountered some problems running the > scripts 'loop' and 'cluster', which I tried both with my own and the > tutorial files. > > The input and (part of the) output in the case of 'cluster' were as > follows: > > -------------------- > > INCLUDE > > DEFINE_STRING VARIABLES = SEQUENCE MODEL CSRFILE > > SET SEQUENCE = 'pruse1' # sequence code > SET MODEL = 'pruse1.B99990002' # one PDB structure > SET CSRFILE = 'pruse1.rsr' # restraints file > SET ID1 = 2, ID2 = 11 # cluster these models > > CALL ROUTINE = 'cluster'
try to use the clustering script in this form: ################# INCLUDE SET OUTPUT_CONTROL = 1 1 1 1 1
SET ROOT_NAME = 'pruse1' # sequence code SET MODEL = 'pruse1.B99990002' # one PDB structure SET CSRFILE = 'pruse1.rsr' # restraints file SET FILE_EXT = ' ' SET FILE_ID = '.B'
SET EXPAND_CONTROL = 0000 0000 2 11 0
CALL ROUTINE = 'cluster' ######################
"expand_control" first two arguments: the starting first 4 and ending first 4 digits in the file extension (from 9999 and to 9999 in your case), the third and fourth is about the second part of the file extension: from model-2 to model-11
A "cluster.opt" named coordinate file should appear as a result. It worked for me, of course the underlying coordinate files were different.
Andras