Jinyao Wang wrote:
hi,gmx-users,
I would like to study hydrogen bond in acetaldehyde system with Opls-AA force-field. But I found that the charge of hydrogen connecting to carbonyl group in acetaldehyde is 0 in the Opls-AA force-field.So it is not fit for me.
Well, first off, acetaldehyde does not hydrogen bond with itself. It can H-bond
with water, but only through the carbonyl oxygen as an H-bond acceptor.
The other point is that, indeed, for an aldehyde under OPLS-AA, the charge of
the hydrogen is zero. That should not necessarily indicate that the force field
parameters are unfit, but rather that you might need to re-evaluate what you are
doing.
-Justin
It will be appreciated if anybody can supply forcefield parameters of the
acetaldehyde or some suggestion for me.
Jinyao Wang
[EMAIL PROTECTED]
2008-11-02
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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