[AMBER] Confusion on "No Pressure"

From: Robert Molt <rwmolt07.gmail.com>
Date: Thu, 17 Dec 2015 11:38:13 -0500

Good morning,

I am confused by the meaning of "no pressure" in my Amber simulation. I
found an Amber post discussing that a value of 0.0 is not a statement of
zero pressure, merely that there is "no" pressure. In my input file, I
select ntb=2, ntt=3, ntp=1, which should correspond to NPT ensemble as
far as I know (which has a pressure default of 1 bar, if I understand
the manual). I assume I do not need to explicitly state the pressure
given the defaults? I am using a MC barostat, if it matters? I am seeing
a constant density just fine in my simulation (1.01 for a simulation
with 150 mmol solute).

Dr. Robert Molt Jr.
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Received on Thu Dec 17 2015 - 09:00:05 PST
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