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From: Bob H. <ha...@st...> - 2007-06-28 12:43:52
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just select the models you want to write. select 1.1 write coord XYZ "model1.xyz" select 1.2 write coord XYZ "model2.xyz" etc. Sebastian Schwieger wrote: >Dear jmol team, > >I was trying to write xyz coordinates of a specific frame from an >optimization done with gaussian. >Using "write coords XYZ Filename" I end up with an xyz file that >contains all optimization steps in one structure (14820 atoms, >corresponding to 380 different structures in the optimization). Can I >specify the step number of the optimization that I want to export to >xyz? Are there other ways to extract the coordinates? > >Thanks for your help, > >Sebastian > > >------------------------------------------------------------------------- >This SF.net email is sponsored by DB2 Express >Download DB2 Express C - the FREE version of DB2 express and take >control of your XML. No limits. Just data. Click to get it now. >http://sourceforge.net/powerbar/db2/ > >------------------------------------------------------------------------ > >_______________________________________________ >Jmol-users mailing list >Jmo...@li... >https://lists.sourceforge.net/lists/listinfo/jmol-users > > -- Robert M. Hanson Professor of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr 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 |