[gmx-users] itp and gro files

[Justin A. Lemkul]

Payman Pirzadeh wrote:
> I was wondering if the order of sites in .gro file should be the same as 
> in .itp file.
> 
>  

Yes, otherwise, you will see grompp warnings indicating that atom names in the 
.top and .gro do not match.

-Justin

> 
> Payman
> 
>  
> 
>  
> 
> 
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-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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