[gmx-users] Water molecule starting at atom 5113 can not be settled.

[Justin Lemkul]

On 11/6/12 2:19 PM, Ali Alizadeh wrote:
> Dear Justin
>
> I added this line to my minim.mdp file and i solved the error,
>
> define          = -DFLEXIBLE
>
> Why did this line affect to em convergence?
>

Do you know what this setting does?

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
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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