Fw: [gmx-users] Fluctuations in NVT and NPT resulting plots
shima_arasteh2001 at yahoo.com
Sun Oct 21 09:27:37 CEST 2012
Thanks for your reply. Yes, I have done the complete tutorial of Lysozyme in water. I know the fluctuations seem usual but I don't know why they appears in the resulting plot.
In a NVT equilibrium, we are using an ensemble with a constant volume, so why the volume has sometimes big fluctuations ?
From: Arman Mahboubi Soufiani <armansoufiani at gmail.com>
To: Shima Arasteh <shima_arasteh2001 at yahoo.com>; Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Sunday, October 21, 2012 10:47 AM
Subject: Re: [gmx-users] Fluctuations in NVT and NPT resulting plots
I am not sure whether you have gone through Justin's tutorials or not. Moreover, how intense are your fluctuations?
You'd better take a look at the following link:
On Sun, Oct 21, 2012 at 10:34 AM, Shima Arasteh <shima_arasteh2001 at yahoo.com> wrote:
Dear gmx users,
>As I know, NVT equilibration is done on a ensemble with a constant V . I got the volume plot versus time. The resulting plot has some fluctuations. I don't know what it means?! Does it make sense?
>Also I don't know the meaning of the fluctuations in pressure of NPT and temperature of NVT!
>Would you please give me an advice?
>Thanks in advance.
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