So do you mean that in the tutorial, when minimization is done with
dihedral restrained at 120 deg, the velocity information is lost? If so,
should we not heat the syatem again ?
On Tue, Sep 24, 2013 at 9:06 AM, Ross Walker <ross.rosswalker.co.uk> wrote:
> 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.
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>
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Received on Mon Sep 23 2013 - 21:00:03 PDT
