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 >[email protected] >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 ------------------------------------------------------------------------- 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 [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
