[CPMD-list] Rotation in Isolated Molecule MD

[Petr Kulhánek]

Dear cpmd users,

I have some problems with isolated molecule MD. When I start MD the molecule
always gets rotational moment.I think that this is not right because
rotational energy cannot be exchange with vibrational one (no colisions
exist in isolated molecule aproach). Do you have any idea how this
rotational moment can be removed or at least quantified ?
Thanks in advance,

Petr Kulhanek

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Petr Kulhanek
e-mail: kulhanek at chemi.muni.cz     fax: +420-5-41129506
National Centre for Biomolecular Research
Faculty of Science
Kotlarska 2
611 37 Brno
Czech Republic
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