[gmx-users] I want to write the acetaldehyde topology files

Justin A. Lemkul jalemkul at vt.edu
Thu Oct 23 16:18:18 CEST 2008

Jinyao Wang wrote:
> Hi,
>  I want to carry out acetaldehyde simulation with OPLS-AA. However, I am not able to write the acetaldehyde topology files. If someone could sent me some materials aboult OPLS-AA for acetaldehyde, I would very appreciate it.

So why are you unable to write the topology?  Chapter 5 of the manual explains 
how to do it, and for a molecule like acetaldehyde it should be quite 


>         致
> 礼!
>         Jinyao Wang
>         wangjy at ciac.jl.cn
>           2008-10-23
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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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