Dear Modellers,
I am using experimental NOE restraints to improve models in case of weak
homology between a target and its template. The NOE restraint file was
included as:
READ_RESTRAINTS FILE = 'nmr_2igh.rsr'
However, when the file contains many entries (>1000 restraints), the
following error message occurs:
iup2crm_E> IUPAC atom not found in topology library: H
act34___E> indpsd(i) out of range; ireal, natm: 0 2953
The MODELLER runs fine when number of NOE entries is smaller than 500,
and the output model shows improvement when using NOE restraints. I
assume for restraint file with "MODELLER12 VERSION: USER FORMAT" has an
upper bound for number of allowed entries. Is there any way that I can
get around this problem?
Thanks,
-Dong Xu
http://compbio.ornl.gov/~nxy