From: Yanni Wang <Yanni.Wang_at_Kvac.UU.SE>
Date: Wed 21 Feb 2001 10:34:47 +0100

Dear amber users,

I try to use roar (QM/MM) to simulate a solvent in a box of water. Since
constant temperature/constatn pressure (NTP) is not supported in the
QM/MM code, I only used constant temperature/constant volume (NTV) for
equilibration and product simulation. However, It was shown that the box
became deformed during the simulation. Is there something wrong?


Received on Wed Feb 21 2001 - 01:34:47 PST
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