[gmx-users] exploding system

[Mark Abraham]

On 12/27/2011 7:44 PM, lina wrote:
> Hi,
>
>
> I met a very untamed simulation system.
>
> when I tried to run a short MD, it's collapsed with LINCS Warnings, 
> It's under 317K
>
> so I used energy minimizations after NVT, and run another NVT_2 again. 
> (In vacuum, no NPT being applied here).
>
> after that NVT_2, mainly increased the steps, run MD, it's collapsed 
> again after 500ps,
>
> so I used the energy minimization from that nvt_2.gro several times, 
> and it's collapsed during energy minimizations.
>
> Might I used wrong way of handling it. I tried 300K, which can run a 
> bit further without collapse.
>
> Thanks for any suggestions you may give.
>
> Do I need to work hard on the energy minimization or?

The usual advice is here 
http://www.gromacs.org/Documentation/Terminology/Blowing_Up 
<http://www.gromacs.org/Documentation/Terminology/Blowing_Up#Diagnosing_an_Unstable_System>.

Mark

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