Re: [AMBER] help on this error

From: David Case <>
Date: Sat, 30 Nov 2019 02:10:18 +0000

On Fri, Nov 29, 2019, Debarati DasGupta wrote:

>vlimit exceeded for step 0; vmax = 36.5121

The fact that you get this error on step 0 suggests that something has
changed from the previous run, that is changing the energy and

Try a "short" (10 step run) with ntpr=1. Compare the energies on step 1
with the final energies from the previous runs. Try to figure out what
is changing.

>In my equlibriation steps in TI, in the final step I always am getting
>this error.

The problem is that we don't know what you mean by the "final step".
(There is no single way to carry out equilibration.)
You don't have to tell us: try to figure out what is different between
the steps that "work" and the one that gives the error you cite above.

...good luck...dac

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Received on Fri Nov 29 2019 - 18:30:02 PST
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