AMBER Archive (2008)

Subject: Re: AMBER: How to adjust the problem of "Vlimit exceeded"

From: David A. Case (case_at_scripps.edu)
Date: Mon Jun 23 2008 - 10:16:05 CDT

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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