Andrew DeYoung wrote:
Hi,
I have a system that I would like to equilibrate in the NPT ensemble at high
temperature, and then, in subsequent equilibration steps, cool down in steps
of 50 K. Thus, in the first step, I will use gen_vel = yes, while in all
subsequent steps, I will use gen_vel =
On 9/03/2012 1:08 PM, Justin A. Lemkul wrote:
Andrew DeYoung wrote:
Hi,
I have a system that I would like to equilibrate in the NPT ensemble
at high
temperature, and then, in subsequent equilibration steps, cool down
in steps
of 50 K. Thus, in the first step, I will use gen_vel = yes,
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