hi<br>
> > I m using gromacs4.5.3 . hardware 1GB ram 320 hard disk .<br>Intel 32. I can perform simple task .<br><br>I m trying nstxout=1 in my .mdp file. I will report u later.<br><br><br><br><br>
<br>
What is the hardware type? PowerPC, Intel 32- or 64-bit, etc?<br>
<br>
> when i skiped scaling by factor 0.95 then , after EM step I m getting<br>
> same potential energy nan result.<br>
><br>
<br>
Do other simple systems work? Can you do simple tutorial systems like lysozyme<br>
in water?<br>
<br>
Otherwise, you've got some topology problem that prevents the system from being<br>
properly minimized. Set nstxout=1 in your .mdp file and watch what's happening.<br>
<br>
-Justin<br>