[AMBER] Weired behaviour during Heating

From: Ramin Salimi <ramin.salimi01.utrgv.edu>
Date: Fri, 16 Jun 2017 04:55:02 +0000

Dear All

I heated up my system but I see the temperature increasing very sharply to 300k just in 1000 steps, which is weired to me for I have expected that increases linearly with the nmropt option. Why is that so? was my heating done correctly?

It also starts at NSTEP=0 with TEMP=149.22. why? Is it not supposed to start at TEMP=100K?

#Explicit heating for 2ns although it heats up for the 1st ns only, then stabilizes for the other half.

Here is the link to the input, output, info, and other heat-related files:
https://utrgv-my.sharepoint.com/personal/ramin_salimi01_utrgv_edu/_layouts/15/guestaccess.aspx?docid=0382e06bea6ef445585dd81911ab57463&authkey=AYrXODjOZ3BPoA-Z98_TJ3Q


I would appreciate any response
Regards
Ramin
<https://utrgv-my.sharepoint.com/personal/ramin_salimi01_utrgv_edu/Documents/Heat.tar.gz>



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Received on Thu Jun 15 2017 - 22:00:02 PDT