Hi Mark-- Thanks for the good word.
Charles On Sun, 03 Dec 2023 12:26:56 -0500, Kelly, Mark wrote: > > 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
