[CPMD-list] MD on a molecule

[Martijn Zwijnenburg]

Hi,

I want to do a MD run on a isolated molecule in a periodic box but 
are not sure which keywords to include in the file. This is a list of the 
keywords which I thought were applicable.

ISOLATED MOLECULE

CENTER MOLECULE

SYMMETRY 
0

Are these keywords right? and are there other? Any advise is more 
then welcome. Furthermore, I wondered if CENTER MOLECULE 
just translates the center of origin of the input coordinates to the 
center of the box?

Thanks in advance,

Martijn Zwijnenburg

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Martijn Zwijnenburg
Lab. of Applied Organic Chemistry and Catalysis
Delft University of Technology
Julianalaan 136
2628 BL Delft
The Netherlands
Tel: 0031-(0)152782691
Fax: 0031-(0)152784700
e-mail: M.A.Zwijnenburg at tnw.tudelft.nl
web page: http://come.to/tock