AMBER: Constant volume simulations

From: Christopher Gaughan <>
Date: Mon, 9 Apr 2007 14:59:26 -0400

Dear all,

I am running simulations in Amber 8 using N V T ensemble. However, when I
track the volume during the MD runs I notice that it keeps increasing
throughout the simulation. The energy profiles, however, are constant. For
energy minimization, I do the typical things such as restrain solute and
leave the TIP3 water unrestrained (Constant T) as well slow cooling and
heating with gradual release of restraints on solute.

Can anyone tell me why the volume of my system keeps increasing?


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Received on Wed Apr 11 2007 - 06:07:25 PDT
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