On Mon, Apr 11, 2005, Yong Duan wrote:
>
> So, removal of COM motion (and rotation) should solve the problem. This
> explains why we can go back.
Mostly, Amber now has much better energy conservation than in the past
(when
cutoffs were used more the PME). In fact, for many simulations, setting
ntt=0, or at least setting tautp to quite a large value, is fine, and
avoids
the problems being considered here.
...dac
Received on Wed Apr 05 2006 - 23:49:58 PDT
