fixed. It will roll over with 0000 0001 0002
like that. Come to think of it, we could even read those back in properly as 10000 10001.... Hmm. On Tue, Aug 3, 2010 at 12:12 PM, Alexander Rose <[email protected] > wrote: > Hi, > > Jmol does a fine job reading pdb files with more then 9999 residue per > chain, e.g. proteins solvated in water where each water counts as a residue. > However upon writing such a file Jmol exceeds the allowed 4 columns for > residue numbers and writes 10000 instead of continuing with 0 and then 1, 2 > which seems to be the workaround most programs use to cope with this pdb > format limitation. As a result Jmol can't read the file it has written > itself. It would be great if Jmol could adopt that workaround. > > Best > Alex > > > Jmol output > > ATOM 40793 OW SOL 9999 9.340 53.910 65.120 1.00 0.00 > O > ATOM 40794 HW1 SOL 9999 8.960 54.640 64.540 1.00 0.00 > H > ATOM 40795 HW2 SOL 9999 10.140 54.250 65.610 1.00 0.00 > H > ATOM 40796 OW SOL 10000 32.980 28.280 76.850 1.00 0.00 > O > ATOM 40797 HW1 SOL 10000 32.530 27.880 77.650 1.00 0.00 > H > ATOM 40798 HW2 SOL 10000 32.290 28.600 76.210 1.00 0.00 > H > > > Gromacs output > > ATOM 40793 OW SOL 9999 9.340 53.910 65.120 1.00 0.00 > ATOM 40794 HW1 SOL 9999 8.960 54.640 64.540 1.00 0.00 > ATOM 40795 HW2 SOL 9999 10.140 54.250 65.610 1.00 0.00 > ATOM 40796 OW SOL 0 32.980 28.280 76.850 1.00 0.00 > ATOM 40797 HW1 SOL 0 32.530 27.880 77.650 1.00 0.00 > ATOM 40798 HW2 SOL 0 32.290 28.600 76.210 1.00 0.00 > > > ------------------------------------------------------------------------------ > The Palm PDK Hot Apps Program offers developers who use the > Plug-In Development Kit to bring their C/C++ apps to Palm for a share > of $1 Million in cash or HP Products. Visit us here for more details: > http://p.sf.net/sfu/dev2dev-palm > _______________________________________________ > Jmol-users mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/jmol-users > -- Robert M. Hanson Professor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr phone: 507-786-3107 If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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