On Thu, Dec 17, 2015 at 11:38 AM, Robert Molt <rwmolt07.gmail.com> wrote:
> 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).
>
All this means is that the pressure is not calculated (because the virial
is not calculated).
The Monte Carlo barostat does not require the virial, so it is not
computed (to save time).
All the best,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Dec 17 2015 - 09:30:03 PST
