AMBER Archive (2006)

Subject: Re: AMBER: vlimit exceeded for step 0, vmax = infinity

From: David A. Case (case_at_scripps.edu)
Date: Wed Nov 08 2006 - 15:35:10 CST

On Wed, Nov 08, 2006, Rachel wrote:
>
> As can be seen, the bond energy changed from 13557.7748 to 396.4313 while
> all other energies remained the same, is this happening because I changed
> the ntc, ntf value from the minimization to the md?

You should certainly try a short MD run with the same ntf,ntc parameters that
you used for minimization. It looks like your minimization was trapped in
a very bad local minimum (with a long bond length), so you will probably need
to try to fix that problem as well.

...good luck...dac

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