Re: [AMBER] Negative Pressure During Equilibrium

From: David A Case <>
Date: Tue, 9 Jul 2013 07:58:11 -0400

On Mon, Jul 08, 2013, Parker de Waal wrote:
> I just finished a 1 ns equilibrium run and all of my parameters seem to
> have leveled out fine except for pressure which averaged at -0.2514
> Does this seem acceptable? I was expecting something around 1 atm...

-0.25 is actually very close to 1.0...look at the RMS fluctuations in the
pressure. Basically, the pressure varies a lot with tiny changes in the
volume. There is an old discussion of this point here:


AMBER mailing list
Received on Tue Jul 09 2013 - 05:00:03 PDT
Custom Search