On 12/17/2012 08:06 PM, Justin Lemkul wrote:
It seems to me that the system is simply crashing like any other that
becomes unstable. Does the simulation run at all on plain CPU?
-Justin
Thank you very much Justin, it's really helpful. I've checked that the
structure after minization and found that there is some problem with my
ligand. I regenerated the ligand toplogy with acpype, and resubmit for
mimization and NVT. Now it goes well. So probably the problems comes
from the incorrect ligand topolgy which make the system very unstable.
best
Albert
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