[gmx-users] Error in mdrun

[Harshkumar Singh]

Ok.Thanks!


On Wed, Jun 4, 2014 at 6:47 AM, Praveen Kumar <pravink068 at gmail.com> wrote:

> Harshkumar,
>
> If you are using NPT ensamble, volume will not fix. After some time as box
> length decrease than cut-off, you will get such type of error. You can
> increase number of water molecules or decrease cut-off.
>
>
> On Wed, Jun 4, 2014 at 4:06 PM, Harshkumar Singh <harshsingh2293 at gmail.com
> >
> wrote:
>
> > I have been doing simulation of 216 SPC molecules with cubic box
> dimension
> > 3 nm.I have set the cut off at 1.2 nm but I get this error during mdrun
> >
> > one of the box vectors has become shorter than twice the cut-off or
> > box_yy-|box_zy| or box_zz has become smaller than the cut-off error
> >
> > The box vector is greater than double than twice the cut-off but I don't
> > seem to understand the other possible errors.How can I resolve them?
> > --
> > Harshkumar Singh
> > 2nd Year Integrated MSc Chemistry
> > IIT Bombay.
> > --
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>
>
> --
> PRAVEEN KUMAR
> Research scholar
> INDIAN INSTITUTE OF SCIENCE
> EDUCATION AND RESEARCH PUNE
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-- 
Harshkumar Singh
2nd Year Integrated MSc Chemistry
IIT Bombay.