Dear amber mailing list members,
I'm now trying to parameterize a ester compound.
I would like to ask you how to set the amber atom types of hydrogen that is
attached to a carbon atom next to carbonyl group. I can not decide whether
it is HC or H1.
I think carbonyl group can be considered as electron withdrawing group, so
H1 seems better.
But, I'm not sure whether carbonyl group of ester can be considered as
electron-withdrawing substituent or not.
Would you teach me which atom type of hydrogen you select in my case?
I hope someone kindly answer to my question.
Best wishes,
Takashi Nakamura
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Takashi Nakamura, Ph.D.
National Centre for Biomolecular Research
Masaryk University, Faculty of Science
Kotlarska 2, 611 37 Brno, Czech Republic
phone +420-549-49-2558, fax +420-549-49-2556
e-mail: takashi.chemi.muni.cz
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Received on Mon Jan 17 2005 - 19:53:01 PST
