AMBER: Pressure Variation for NPT simulation of TIP5P water

From: Biman Jana <>
Date: Thu, 22 Nov 2007 20:20:16 +0530 (IST)

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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Received on Sun Nov 25 2007 - 06:07:22 PST
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