AMBER Archive (2007)

Subject: AMBER: Pressure Variation for NPT simulation of TIP5P water (fwd)

From: Biman Jana (bjana_at_sscu.iisc.ernet.in)
Date: Sat Nov 24 2007 - 07:22:39 CST

Dear Users,
          i have sent this email few days back but no reply i got till now.
Please if somebody have some suggestions, reply back to this email.

Biman Jana

---------- Forwarded message ----------
Date: Thu, 22 Nov 2007 20:20:16 +0530 (IST)
From: Biman Jana <bjana_at_sscu.iisc.ernet.in>
Reply-To: amber_at_scripps.edu
To: amber_at_scripps.edu
Subject: AMBER: Pressure Variation for NPT simulation of TIP5P water

Dear Amber User,
                 I am doing the NPT simulation of bulk TIP5P water. I am using
TAUP=0.2 for the equilibration part ( ~ 1.2 ns) and then production run at
TAUP=2.0 (~1 ns) at 300K. What i find is that the density i am getting is
somewhat correct but the average pressure is 1.4 instead of 1.0. Can anybody
tell me where i am going wrong and also any suggestions will be highly
appreciated.

Biman Jana 

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