Hi Kumaran,
What Xplor-NIH version are you using? The script will only work with version 2.43 or later. Best, Guillermo ________________________________ From: Kumaran Baskaran <[email protected]> Sent: Wednesday, January 31, 2018 2:44 PM To: [email protected] Subject: [Xplor-nih] Example scripts from Methods in Molecular Biology chapter not working 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 _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih Xplor-nih Info Page<https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih> dcb.cit.nih.gov To see the collection of prior postings to the list, visit the Xplor-nih Archives. Using Xplor-nih: To post a message to all the list members ...
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