Re: I cannot make MD simulation constant in pressure

From: Faramarz Joodaki (fjoodaki_at_my.uri.edu)
Date: Mon May 23 2016 - 18:29:14 CDT

Hi Jeff,

Thank you for your response!

I read that link. I agree fluctuation for pressure is necessary. But I
think there is a big fluctuation in my system:
My system has 509 water molecules. The pressure of my system is fluctuating
between -2000 and +2000. The number of steps are 1M and I set to report
pressure each 100 steps. The average of pressure during this MD simulation
is 7.65atm.
According to the link which you sent me, the fluctuation should be less
than 500. Because the number of water molecules is 509.
I would be so grateful if you could give me some suggestions to decrease
this amount of fluctuation.

Best regards,
Faramarz

On Mon, May 23, 2016 at 5:06 PM, Jeff Comer <jeffcomer_at_gmail.com> wrote:

> See: http://www.gromacs.org/Documentation/Terminology/Pressure
> ‚Äč
>

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