Many thanks for your helpful replies! I now have a macro which loads my configurations. Selecting atoms with the 'set picking select' command works nicely, too - thanks!
However it would be really nice if it is possible to make changes to the input file when using the stand alone application. I'm very interested in using JMol as a viewer to analyse and modify my input files (which are always in xyz format). > getproperty extractModel "atom expression" Do I execute this in the console? I selected some random atoms with the nice picking command. It then says, e.g. 7 atoms selected. But when I now type: getproperty extractModel "selected" I get an error messages saying: command expected: getproperty extractModel "selected" #line1 Would be nice if you can tell me what I'm doing wrong. > which returns a MOL file format for the selected set of atoms. (When That would be absolutely fine!! I'm not familiar with MOL but I saw that babel can convert it back to xyz. The <1000 restriction isn't a problem either. Again thanks for your help, Naomi -- -------------------------------------------- Naomi Fujita Theoretical Semiconductor Physics Group School of Physics University of Exeter Exeter EX4 4QL Tel. 01392 264137 http://newton.ex.ac.uk/people/fujita -------------------------------------------- ------------------------------------------------------------------------- Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easier Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
