Re: [AMBER] heating step: volume, density and pressure plots.

From: ruqaiya khalil <ruqaiyakhalil.gmail.com>
Date: Wed, 19 Oct 2016 22:30:19 +0500

Dear Saman

Please attach the input files of xmgrace.


-----Original Message-----
From: "Saman Yousuf ali" <saman.yousufali64.yahoo.com>
Sent: ‎19-‎10-‎2016 12:55
To: "AMBER Mailing List" <amber.ambermd.org>
Subject: [AMBER] heating step: volume, density and pressure plots.

Dear All,I have run 70 ps heating step to equilibrate my system before moving on to running any production MD simulations. After that, I analyzed output of heating steps. I have followed this tutorial for plotting http://ambermd.org/tutorials/basic/tutorial3/section6.htm. The volume, density and pressure graph of my analysis is weird. I don’t understand the reason. I have attached images here.
Kindly help me in this regards. Best Regards, Saman Yousuf Ali


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summaryPRES.png
(IMAGE/PNG attachment: summaryPRES.png)

summary-Volume.png
(IMAGE/PNG attachment: summary-Volume.png)

summary-Density.png
(IMAGE/PNG attachment: summary-Density.png)

Received on Wed Oct 19 2016 - 11:00:03 PDT
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