[CPMD-list] PDB for ethylenediamine + Methyl group?

[Axel Kohlmeyer]

On Wed, 4 Oct 2006, Sylvie Aubry wrote:

SA> Does anybody have a pdb for ethylenediamine with a methyl group? On the 
SA> web, I found a pbd for ethylenediamine only.
SA> 
SA> I could try to make a coordinates file myself but I don't know the 
SA> angles, distance for ethylenediamine with a methyl group.

how about loading it into molden (or similar) and replacing
the one hydrogen with a methyl group? do a small geometry
optimization (you'll need it later anyways) and it should be done.

axel.

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SA> Any advice?
SA> 
SA> Thanks,
SA> Sylvie.
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-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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