[gmx-users] (no subject)

[Justin Lemkul]

On 1/9/13 8:57 AM, sara azhari wrote:
>
> Dear Justin
>
>
>
> first ,I get error on atom  number XXXX.
>
> after change emtol to 10 , I get same error on atom number YYYY.
>
>
> what' your idea? how to solve it?

mdrun probably did a different number of steps and/or moved through 
configurations different.  The bottom line is there is something wrong with 
whatever coordinates you are providing it such that the minimization cannot be 
successfully finished.

>
> I use this file for PR step , but I get this error:
>

Proceeding when a simple energy minimization has failed is futile.  Your system 
is far too unstable for a simulation.

-Justin

>   A charge group moved too far between two domain decomposition
> your system might be not equilibrated well enough
>
> my system without charge (total charge is zero)
>
> what' your idea?
>
> thanks
>

-- 
========================================

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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