[gmx-users] Error in mdrun
pravink068 at gmail.com
Wed Jun 4 12:47:11 CEST 2014
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>
> 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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