Thanks everyone for help. I have compared the volume/surface for isosurfaces from Jmol with the literature data, and the agreement is very good!
Yi On Fri, Feb 13, 2009 at 7:36 AM, Robert Hanson <[email protected]> wrote: > > > On Fri, Feb 13, 2009 at 2:42 AM, Christian Baerlocher > <[email protected]> wrote: >> >> I these cases, could you not use the unit cell faces to "close" the >> isosurfaces? This would give the volume per unit cell, which may be >> interesting for zeolites. > > The point where you do the volume calculation is way later -- the grid is > long gone. > >> >> Christian >> >> >> >> Dr. Christian Baerlocher >> Lab. of Crystallography >> ETH Zürich >> Wolfgang-Pauli-Strasse 10 >> CH-8093 Zürich >> Email: [email protected] >> >> >> >> >> ------------------------------------------------------------------------------ >> Open Source Business Conference (OSBC), March 24-25, 2009, San Francisco, >> CA >> -OSBC tackles the biggest issue in open source: Open Sourcing the >> Enterprise >> -Strategies to boost innovation and cut costs with open source >> participation >> -Receive a $600 discount off the registration fee with the source code: >> SFAD >> http://p.sf.net/sfu/XcvMzF8H >> _______________________________________________ >> Jmol-users mailing list >> [email protected] >> https://lists.sourceforge.net/lists/listinfo/jmol-users >> > > > > -- > Robert M. Hanson > Professor of Chemistry > St. Olaf College > 1520 St. Olaf Ave. > Northfield, MN 55057 > http://www.stolaf.edu/people/hansonr > phone: 507-786-3107 > > > 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 > > ------------------------------------------------------------------------------ > Open Source Business Conference (OSBC), March 24-25, 2009, San Francisco, CA > -OSBC tackles the biggest issue in open source: Open Sourcing the Enterprise > -Strategies to boost innovation and cut costs with open source participation > -Receive a $600 discount off the registration fee with the source code: SFAD > http://p.sf.net/sfu/XcvMzF8H > _______________________________________________ > Jmol-users mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/jmol-users > > ------------------------------------------------------------------------------ Open Source Business Conference (OSBC), March 24-25, 2009, San Francisco, CA -OSBC tackles the biggest issue in open source: Open Sourcing the Enterprise -Strategies to boost innovation and cut costs with open source participation -Receive a $600 discount off the registration fee with the source code: SFAD http://p.sf.net/sfu/XcvMzF8H _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
