[gmx-users] Potential Energy = -nan

[shikha agarwal]

 hi
>  >  I m using gromacs4.5.3 . hardware 1GB ram 320 hard disk .
Intel 32. I can perform simple task .

I m trying nstxout=1 in my  .mdp file. I will report u later.





What is the hardware type?  PowerPC, Intel 32- or 64-bit, etc?

> when i skiped scaling by factor 0.95 then , after EM step I m getting
> same potential energy nan result.
>

Do other simple systems work?  Can you do simple tutorial systems like
lysozyme
in water?

Otherwise, you've got some topology problem that prevents the system from
being
properly minimized.  Set nstxout=1 in your .mdp file and watch what's
happening.

-Justin
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