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

[Justin A. Lemkul]

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 
straightforward.

-Justin

> 	
> 
> 　　　　　　　　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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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