[gmx-users] pressure fluctuation and actual density

[Dallas Warren]

Some examples of the pressure fluctuations that you can get can be seen
here: https://twitter.com/dr_dbw/status/968624615063937025

Pressure is a macroscopic property.  The smaller the system, the larger the
fluctuations will be.

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble a
nail.


On Fri, 13 Mar 2020 at 02:03, Afsane Farhadi <afsane_farhadi at yahoo.com>
wrote:

>  hiI want to simulate a box of methyldiethanol amine and see the  actual
> density . I set 100 amine molecules in a cubic box 4×4×4 (nm^3)I first used
> energy minimization for 400ps . then I used npt for 2ns. I saw a lot
> fluctuation in pressure .pressure is 1bar.I used Rahman ....barostat. is my
> procedure correct? what is the suitable fluctuation around pressure?what is
> the number of compressibility isotherm of MDEA?
> Sent from Yahoo Mail on Android
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