Dear Mark,
Thank you for your reply. The system I simulated was one Polymer chain
solvated by 200 water that had totally about 3000 atoms. I had defined the
system density as 1000 using editconf. This density was very the experimental
one. After enough minimization (convergent to 0.1 kj/mol) and 3 ns of NVT MD,
the NPT MD was performed as describe in the original question. It happened to
terminate with the fatal error after about 300 ps. It should be noted that I
ran the mpimdrun using the following command:
mpirun -np 4 mpimdrun -s 03md.tpr -c poly_md.gro -v
I have a four-core CPU. Can you give more help according to these descriptions?
Best regards,
xiaowu
wuxiao wrote:
> >Dear gmx users,
> >While doing a NPT molecular dynamics(MD), A fatal error was given:
> >The X-size of the box times triclinic skew factor is smaller than the
> >number of DD cells times the smallest allowed cell size.
> >However, either NVT or NVE MD can work well. Can you give any help to
> >deal with this problem?
>It sounds like you might have started with a density that is too low for
>your box size.
>A more complete description of your system and what you've done with it
>might help you get useful advice.
Mark
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