Dear XPLOR team,
I try to run the example scripts from
https://nmr.cit.nih.gov/xplor-nih/methodsMolBiol/ without any
modification. I got this error in the first step (fold.py)
=====================================
fold.py(27): protocol.initRandomSeed(3421) # by seed number
random seed initialized to 3421
fold.py(32): protocol.genExtendedStructure()
%CODANG-ERR: missing angle parameters %%%%%%%%%%%%%%%%%%%%%%%%
angle energy constant missing.
target angle value missing.
ATOM1: SEGId=" ", RESId="3 ", NAME="HE1 ", CHEMical="HAR "
ATOM2: SEGId=" ", RESId="3 ", NAME="CE1 ", CHEMical="CA "
ATOM3: SEGId=" ", RESId="3 ", NAME="CZ ", CHEMical="C "
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%CODANG-ERR: missing angle parameters %%%%%%%%%%%%%%%%%%%%%%%%
angle energy constant missing.
target angle value missing.
ATOM1: SEGId=" ", RESId="3 ", NAME="HE2 ", CHEMical="HAR "
ATOM2: SEGId=" ", RESId="3 ", NAME="CE2 ", CHEMical="CA "
ATOM3: SEGId=" ", RESId="3 ", NAME="CZ ", CHEMical="C "
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
=======================================
Is it atom nomenclature issue or do I have to enter the force constant
somewhere in the script?
Thanks,
Kumaran
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