>> > we should have a primitive for this and should be able to do >> > something like select charge >= 2 >> This would be very easy to add >> > charge should be considered when calculating the radius of the atom as > well. for example, Fe2+ should have a different radius than Fe3+.
Believe it or not, I was wondering about this. Does it affect the vdw radius, the covalent bonding radius, or both? >> > RasMol 2.7.2.1 handles them according to the molecule parameter. In >> the sequence, they are loaded, they were assigned numbers 1 to 5. >> You address which molecule is used for transformation or rendering >> by > [...] >> >> This looks like a good extension to the scripting language. >> > I lost the original part of this discussion - does RasMol use molecule > to refer to different models in an NMR structure? There really wasn't much other discussion. > I ask because I am not convinced that 'model' and 'molecule' should be > interchangeable. if this is what RasMol 2.7 does, maybe someone can try > and convince me why - in my mind, one can have multiple 'models' of the > same molecule. :-) I agree that from reading Jan's script it looks like they are being rather loose with the terms model & molecule. I will look at the 2.7.2 documentation. Miguel ------------------------------------------------------- This SF.net email is sponsored by: SF.net Giveback Program. Does SourceForge.net help you be more productive? Does it help you create better code? SHARE THE LOVE, and help us help YOU! Click Here: http://sourceforge.net/donate/ _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
