AMBER Archive (2004)

Subject: AMBER: Constant Pressure Problem of MD

From: Nan Lin (nlxc2000_at_yahoo.com)
Date: Mon Jun 07 2004 - 21:04:23 CDT

Hi,
 
 
I am running MD for a complex of protein + ligand with WAT under constant pressure. I can get a fairly equilibrated system after 500ps run. But the pressure value is not stable at all. It constantly changes in a range from -1000 to +1000, also the mean is around 0-1. I read some previous posts saying the pressure is not constant, but changes should only be in a range of a couple of hundreds. Anybody know what's the possible problem in my system?
 
Any suggestion is highly appreciated!
 
 

                
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