> I couldn't get my dynamics
> going because "vlimit exceeded" and "Coordinate
> resetting (SHAKE) cannot be accomplished".
>
> ntx = 1, irest = 0,
> temp0 = 263.15, tempi = 263.15,
You are cold-starting at high temperature. See the FAQ on
equilibration.
Bill Ross
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Received on Wed Jan 14 2004 - 15:53:11 PST
