AMBER Archive (2001)

Subject: Roar

From: Yanni Wang (Yanni.Wang_at_Kvac.UU.SE)
Date: Wed Feb 21 2001 - 03:34:47 CST

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?

Regards.

Yanni