From: Andrey KALINICHEV (kalinich_at_subatech.in2p3.fr)
Date: Sat Feb 04 2017 - 05:54:36 CST
I would also recommend to look at the pressure scale. For most practical
purposes, the difference between 15 bar, 1 bar, and 0 bar is
negligible, and may not be visible on the pressure scale of your plot.
Andrey
Le 2017-02-04 à 12:33, Norman Geist a écrit :
> From the NAMDPlot plugin of VMD, export to Xmgrace and zoom the graph.
> You will most probably notice that it is not zero, but your desired
> target pressure.
>
>
>
> Norman Geist
>
>
>
> *Von:*owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] *Im
> Auftrag von *faride badalkhani
> *Gesendet:* Freitag, 3. Februar 2017 20:24
> *An:* Vermaas, Joshua <Joshua.Vermaas_at_nrel.gov>
> *Cc:* namd-l_at_ks.uiuc.edu
> *Betreff:* Re: namd-l: High pressure calculations
>
>
>
> Hi,
>
> As you said I used the constant pressure conditions and I did not get
> any error so far. (I am running the simulation for 10 ns). The log file
> shows the average pressure ~15 bar, but when I plot the average pressure
> using NAMD plot it is zero line. What do you think is wrong with the
> system set up?
>
> Regards,
>
> Farideh
>
>
>
> On Fri, Feb 3, 2017 at 8:45 PM, Vermaas, Joshua <Joshua.Vermaas_at_nrel.gov
> <mailto:Joshua.Vermaas_at_nrel.gov>> wrote:
>
> The easiest way I can think of is to just use constant pressure
> conditions until the volume equilibrates. Is there a reason this
> wouldn't work in your case?
>
> -Josh
>
>
> On 02/03/2017 09:15 AM, faride badalkhani wrote:
> Dear NAMD users,
>
> I want to perform simulations in high pressure (~15 bar). How can I
> find that I have reached the desired pressure?
>
> Regards,
> F.
>
>
>
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