Minimization is simply optimization of coordinates on the potential energy
surface such that the overall potential energy is reduced. There is no
integration step and thus no concept of temperature.
On 9/23/13 8:03 PM, "Sourav Purohit" <sour000.gmail.com> wrote:
>Hi all,
>
> In AMBER ADVANCED TUTORIAL 17 on finding PMF using Umbrella Sampling,
>The system has been first minimized, then heated to 300K and then
>equilibriated. Then, after setting the restraint on the dihedral to a
>value
>of 120 deg, the system has been minimized and then equilibriated. I had a
>doubt on what keeps the temperature maintained at 300K during the
>minimization step.
>Thanks.
>_______________________________________________
>AMBER mailing list
>AMBER.ambermd.org
>http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Sep 23 2013 - 21:00:02 PDT
