Thanks Angel -- I thought that might do the trick, but perhaps I am implementing it wrong. I thought this might work:
measure RANGE 1.8 3.2 (within molecule) (not within molecule); but that generates neither measurements nor errors. I think the symmetry part here is a red-herring. Attached is a CIF file I found on Bob's "Cool Molecules" site that illustrates my question. I want to be able to measure in a script the distances of the closest contacts between these two independent molecules that are not related by symmetry (they are both in the same asymmetric unit). So, for example from the Fluorines of the BeF4 to the amine hydrogens of the counterion. -Tom 2010/2/19 Angel Herráez <[email protected]> > Tom, > > maybe "within molecule" ? > > http://www.stolaf.edu/academics/chemapps/jmol/docs/index.htm#text10 > > > > > ------------------------------------------------------------------------------ > Download Intel® Parallel Studio Eval > Try the new software tools for yourself. Speed compiling, find bugs > proactively, and fine-tune applications for parallel performance. > See why Intel Parallel Studio got high marks during beta. > http://p.sf.net/sfu/intel-sw-dev > _______________________________________________ > Jmol-users mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/jmol-users >
BEKIPPEE.MOL
Description: MOL mdl chemical test
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