> Yes, I tried to do the same. I minimize my protein complex at different
> different steepest descent method steps (like 500, 1000, 1500 , 2000, 2500
> steps ) but in all cases, when I proceed to the heating step, I got stuck
> with the same SHAKE error showing overlap of coordinates for two atoms.
It is possible that the mdin for warming is the culprit here,
if warming is too fast.
Bill
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Jan 23 2011 - 20:00:04 PST
