Hi Charles, thats seems to do the trick - it is working now.
Thanks for all your help with this. Best, Mark > On Dec 2, 2023, at 9:15 AM, Charles Schwieters <[email protected]> wrote: > > > Hi Mark-- > >> >> I tried both approaches (1) wrefine_Zn.py & (2) wrefine_Zn_cs.py >> (below), but both give what might be the same error (with the errors >> at the bottom) > >> %CODBON-ERR: missing bond parameters %%%%%%%%%%%%%%%%%%%%%%%%%% >> bond energy constant missing. >> target bond length missing. >> ATOM1: SEGId=" ", RESId="401 ", NAME="ZN+2", CHEMical="ZN+2" >> ATOM2: SEGId=" ", RESId="6 ", NAME="SG ", CHEMical="SH1E" > > Sorry- the zinc finger parameter file works with the default Xplor-NIH > parameters. For water refinement, different chemical types are > required. Please take the attached file and place it in your > calculation directory. > > <zn-finger-allhdg5.3.par> > Then, replace the line > > protocol.initParams('extra/zn-finger.par') > > with > > protocol.initParams('zn-finger-allhdg5.3.par') > > I have not tested this- please let me know of you have difficulties. > > Charles ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
