[gmx-users] seek for forcefield parameters

Justin A. Lemkul jalemkul at vt.edu
Sun Nov 2 15:30:24 CET 2008

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 


> It will be appreciated if anybody can supply forcefield parameters of the acetaldehyde or some suggestion for me.
>         Jinyao Wang
>         wangjy at ciac.jl.cn
>           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


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