Hello,
NVE by definition is not fixed T or fixed P. If you want to fix T and P
(i.e. through barostat or thermostat), then you will be running NVT if you
don't fix P or NPT if you fix both (or NVE if you fix neither and NPE if you
fix only pressure). To really run NVE, you have to turn off pressure and
temperature scaling (ntp=0 and ntt=0), but you may then see fluctuations in
both pressure and temperature.
All the best,
Jason
On Mon, Aug 2, 2010 at 1:53 AM, Philippe Pinard <pp_amber17.yahoo.com>wrote:
> Hi amber users
>
> I have minimized, equilibrated my macromolecule in explicit solvent. Then I
> performed NPT and analyzed trajectories. How to do NVE calculations on the
> equilibrated system with fixed T, and fixed P?
>
> Thanks
>
>
>
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Mon Aug 02 2010 - 04:30:05 PDT
