AMBER Archive (2005)

Subject: AMBER: The pressure

From: bybaker_at_itsa.ucsf.edu
Date: Tue Mar 08 2005 - 19:54:44 CST

('binary' encoding is not supported, stored as-is) Hello, Amber:

----Over a sufficiently long run this should
> average out to +1 = 1 atmosphere.
>

I have a few production runs on my structure model. The average pressures
are various. One is about 2 atmosphere, the other is about 5 atmosphere.
The energy (total, potential and kinetic) levels remain in stable levels.
The RMSd values for these simulation are also quite stable (~1.2
average). With these high average presseure levels, am I still able to
say that the MD simulations are resonalble? I use Amber7. The systems
were solvated with WATBOX TIP216 at 10A thickness.

Thanks

Bo

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