[gmx-developers] t_CM_table in g_rdf

David van der Spoel spoel at xray.bmc.uu.se
Fri Apr 23 18:17:52 CEST 2010

On 2010-04-23 17.39, Florian Dommert wrote:
> Hello,
> I have a small problem with g_rdf. My aim is to determine the structure
> factor of an ionic liquid, but the problem is the t_CM_table in the
> gmx_rdf.c code. Only very few atomtypes are listed there and I do not
> really understand what the numbers mean. I have searched the mailing
> list and found a related question, but no answer was given.
Looks like a sum of Gaussians to me, that together make up the 
cross-section. I think you can find the numbers in the tables of 
crystallography (atomic scattering factors), however, these numbers are 
wavelength dependent. It would be good to put this kind of stuff in a 
data file. As a matter of fact I have been wanting to put all element 
properties into a single XML file, but this has to wait until we are 
past Gromacs 4.5.
> Can anyone explain me what the numbers in the t_CM_table mean, so that I
> can enhance the table in the src code and make it applicable to further
> atoms.
> Cheers,
> Flo
> --
> Florian Dommert
> Dipl.-Phys.
> Institute for Computational Physics
> University Stuttgart
> Pfaffenwaldring 27
> 70569 Stuttgart
> Phone: +49(0)711/685-6-3613
> Fax: +49-(0)711/685-6-3658
> EMail: dommert at icp.uni-stuttgart.de <mailto:dommert at fias.uni-frankfurt.de>
> Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert
> <http://fias.uni-frankfurt.de/~simbio/Florian_Dommert>

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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