[gmx-developers] Again about g_rdf

[Florian Dommert]

On 02.06.2010, at 09:22, comcon1 at erg.biophys.msu.ru wrote:

> Good morning! small questions about XDA)
> 
> In last git version sfactor.c is nice (compare to t_CM_table). But it
> locates atom in crystallografic table according to its name, not by its
> atomic number. For example, if I had hydrogen named "1H1" instead of "H11"
> - it crashes. May be locating according to atomic number will be better?
> 

But if your provide the parameters for 1H in sfactor.dat it should work. Otherwise some parts of the routine have to be changed, you are right.

/Flo

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--
Florian Dommert
Dipl.-Phys.

Institute for Computational Physics

University Stuttgart

Pfaffenwaldring 27
70569 Stuttgart

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EMail: dommert at icp.uni-stuttgart.de
Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert

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