On Mon, Mar 22, 2010, John S wrote:
>
> In the Amber manual 10.0 , it states on use of default value 0.2psec for
> tsgavg .Are there any limits for the isgld value we consider here?
> I am using the above for heating my system to 300K followed with
> equilibration run .
I certainly would not turn on self-guided langevin until after you have
equilibrated the system to a stable temperature. The method is not all that
widely used (inside the Amber community, nor, I believe, elsewhere), so you
may have to study carefull what it going on.
....dac
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Received on Sun Mar 21 2010 - 23:30:03 PDT
