More details: The reference is " Molecular surfaces from the promolecule: A comparison with Hartree-Fock ab initio electron density surfaces " V 21, Journal of Computational Chemistry, 2000.
The literature data were taken from Table I and II in the paper. The electron density is set to be 0.002 for two molecules (H2O and C2H4) Surface (angstrom^2) Jmol results Literature Data H2O: 36.71 36.68 C2H4: 64.40 64.60 Volume (angstrom^3) Jmol results Literature Data H2O: 20.67 20.63 C2H4: 45.05 45.17 Yi On Tue, Feb 17, 2009 at 6:30 PM, Robert Hanson <[email protected]> wrote: > Can you share with us some of the details? This is really excellent; I'd > like to be able to point to specifics. > > On Tue, Feb 17, 2009 at 3:39 PM, Yi Mao <[email protected]> wrote: >> >> both numbers for volume/surface area are within 0.1% error margin for >> sample systems. >> >> On Tue, Feb 17, 2009 at 8:52 AM, Robert Hanson <[email protected]> wrote: >> > really!? How good? >> > >> > On Mon, Feb 16, 2009 at 5:20 PM, Yi Mao <[email protected]> wrote: >> >> >> >> 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 >> >> >> ------------------------------------------------------------------------------ >> 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
