Re: [XMakemol-discuss] Manual adjustment of bounding box

[Wolfram Quester]

Hi Matt!

I finished my work on the bounding box. Well, there is still quite a lot
to clean up. It is a mixture between your suggestions and my wishes. For
every frame a bbox_xyz can be given in the .xyz-file. This is usefull if
the density of the system changes over time. I f for one frame no
bbox_xyz is given, the bbox of the previous frame is used.
I had to move the definition of the bounding_box to globals.h and use
typedef. I had no success to get it to compile otherways.

In the attached File a short simulation run is shown. To get the wished
result switch to track->center. The simulation shows a system of 108
particles interacting via a Lennard-Jones-potential. It starts in a
crystalline phase and then the temperature increases an the system
melts. This is just an example. It is not scientific at all. The system
is to small, simulation time to short... 

Thanks for your comments,

Wolfi

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