From: Norman Geist (norman.geist_at_uni-greifswald.de)
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.
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>
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 <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?
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 : Mon Dec 31 2018 - 23:20:05 CST