Re: [AMBER] constant pressure

From: case <>
Date: Sat, 3 Dec 2011 18:07:15 -0500

On Sat, Dec 03, 2011, kirtana S wrote:
> While running constant pressure equilibration after minimization I get the
> following error
> vlimit exceeded for step 1; vmax = 365.9801
> vlimit exceeded for step 2; vmax = **********

You should generally equilibrate at constant volume first, and then turn
on constant pressure. I note that you density is very low, but maybe that
is what you expect here ("solvent box of monomers"). If not, check to see
what is going on.

The fact that such bad things happen on the first two steps may have nothing
to do with constant pressure. Be sure that the potential energy starts at the
same place it had at the end of the minimization.


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Received on Sat Dec 03 2011 - 15:30:02 PST
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