AW: High pressure calculations

From: Norman Geist (
Date: Sat Feb 04 2017 - 05:33:49 CST

>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: [] Im Auftrag von faride badalkhani
Gesendet: Freitag, 3. Februar 2017 20:24
An: Vermaas, Joshua <>
Betreff: Re: namd-l: High pressure calculations



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?




On Fri, Feb 3, 2017 at 8:45 PM, Vermaas, Joshua < <> > 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?


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?



This archive was generated by hypermail 2.1.6 : Sun Dec 31 2017 - 23:21:03 CST