[CPMD-list] MD of a single molecule

[CPMD]

I'm just starting to use CPMD and would like to apply it to a single molecule.  
I've looked through the examples provided with CPMD as well as the exercises 
from the 2002 lectures.  I've also read the manual and the "General 
Introduction" paper by Marx and Hutter.

My question is this, what is the preferred method for doing single molecules 
in CPMD?  Is it necessary to use the 'Isolated Molecule' keyword?  Are there 
any pitfalls I need to avoid in doing CP MD or FE MD on a single molecule? 
Are there any parameter choices I must use or must avoid?  Are there any 
tutorials I could use?  Any sample input files?

Any information anyone on the list can provide on these questions (or others I 
should have asked) would be appreciated.  I will summarize all responses back 
to the list.

Thanks.

Jim