[gmx-developers] list of features in the new 4.5 release

Florian Dommert dommert at icp.uni-stuttgart.de
Sun Jul 25 15:46:28 CEST 2010

On 24.07.10 20:03, Rossen Apostolov wrote:
>  Hi,
> The 4.5-beta will be out next week (if the stars align) and we'll need
> to have a list of all major new features that have been introduced
> since 4.0.7.
> If you have contributed any new functionality, please send me a mail
> with a short description. That way we'll be sure nothing is missed and
> the list is complete.
> Thanks to all for the great work!
> Rossen

 g_rdf was a little bit enhanced that structure factors can be
calculated for any system, by supplying the necessary data via
sfactor.dat. Most of the common atomtypes are already contained, but
everybody who needs more freedom can enhance the table.


Florian Dommert
Dipl. Phys.

Institute for Computational Physics
University Stuttgart

Pfaffenwaldring 27
70565 Stuttgart


Tel: +49 - 711 / 6856-3613
Fax: +49 - 711 / 6856-3658

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

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