We've just tried running some calculations using restraints generated with CCPN Analysis but have run into problems with the proton nomenclature. Analysis uses the HB2/HB3 style nomenclature, while the PSF and PDB files I've generated with Xplor-NIH use the HB1/HB2 style. I have edited the PSF and initial PDB file to use the HB2/HB3 nomenclature but now Xplor-NIH complains about missing angle parameters like this,
%CODANG-ERR: missing angle parameters %%%%%%%%%%%%%%%%%%%%%%%% angle energy constant missing. target angle value missing. ATOM1: SEGId=" ", RESId="1 ", NAME="N ", CHEMical="NH3 " ATOM2: SEGId=" ", RESId="1 ", NAME="CA ", CHEMical="CT " ATOM3: SEGId=" ", RESId="1 ", NAME="HA ", CHEMical="HA " %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Is it possible to use the HB2/HB3 nomenclature in Xplor-NIH? Brendan email: bmduggan at musc.edu phone: (843) 792 5029 fax: (843) 792 4322
