> Here is the troublesome file. Comparing it to the others, the atom > types have numbers as well which is probably the cause of the trouble. > It is the crystal structure of [Dy(OTf)2(H2O)2(tetraglyme)][OTf]. Where > OTf is short for CF3SO3 and tetraglyme is a polyether ligand with the > structure CH3(OCH2CH2)4OCH3. There are also problems with bonding in > one of the OTf groups but that may be due to not recognising the atom > types. > > I enclose a picture.
Nick, You are correct, the problem is the numbers associated with the atom names. What package generated this file? I think that I can make Jmol support this file without breaking other things. Separately, I see that there are two TER records. This certainly violates the spec. What does Chime do with atoms 57 through 64? Are they included or not? Miguel > > All the best > Nick > -- > Dr Nick Greeves Webmaster via OS X Mail > Department of Chemistry > University of Liverpool > Donnan and Robert Robinson Laboratories > Crown Street, LIVERPOOL L69 7ZD U.K. > Email address: [EMAIL PROTECTED] > WWW Pages: http://www.liv.ac.uk/Chemistry/Staff/greeves.html > Tel: +44 (0)151-794-3506 (3500 secretary, 7886 voice mail) > Dept Fax: +44 (0)151-794-3588 -------------------------------------------------- Miguel Howard [EMAIL PROTECTED] c/Pe�a Primera 11-13 esc dcha 6B 37002 Salamanca Espa�a Spain -------------------------------------------------- telefono casa 923 27 10 82 movil 650 52 54 58 -------------------------------------------------- To call from the US dial 9:00 am Pacific US = home 011 34 923 27 10 82 12:00 noon Eastern US = cell 011 34 650 52 54 58 6:00 pm Spain -------------------------------------------------- ------------------------------------------------------- This SF.net email is sponsored by: IBM Linux Tutorials. Become an expert in LINUX or just sharpen your skills. Sign up for IBM's Free Linux Tutorials. Learn everything from the bash shell to sys admin. Click now! http://ads.osdn.com/?ad_id78&alloc_id371&op=click _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
