[gmx-users] Error in energy minimization

[Kieu Thu Nguyen]

Thank Justin !


On Tue, Dec 18, 2012 at 7:20 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 12/17/12 7:17 PM, Kieu Thu Nguyen wrote:
>
>> Dear All,
>>
>> When i do step EM, the output file .gro is separated into many step.pdb
>> files .  And many errors "Water molecule starting at atom XXX can not be
>> settled"  appears. And the potential energy is positive !
>>
>> What should i do to solve it ?
>>
>>
> Please consult the list archive and Gromacs website first.  This is an
> error that is posted probably every other day.  Likely some of the
> thousands of posts in the archive will help, as well as
> http://www.gromacs.org/**Documentation/Errors#LINCS.**
> 2fSETTLE.2fSHAKE_warnings<http://www.gromacs.org/Documentation/Errors#LINCS.2fSETTLE.2fSHAKE_warnings>
> .
>
> -Justin
>
> --
> ==============================**==========
>
> 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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>
> ==============================**==========
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