On Mon, Jun 23, 2008, Biman Jana wrote:
> "vlimit exceeded for step 1458654; vmax = 20.0072408"
>
> &cntrl
> irest = 0, ntx = 1,
> ntb = 2, ntp = 1, taup=0.1,
^^^^^^^^^^^ this is a very small value: try
something like 2 to 5 ps.
> dt=0.002,
It may not be feasible to do TIP5P water with such a big time step. Try .001
and see if that eliminates the vmax problems.
...good luck....dac
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Received on Wed Jun 25 2008 - 06:07:27 PDT
