AW: Reg: minimization

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Thu Sep 25 2014 - 05:23:26 CDT

The minimization will likely only run into the next local minimum in total energy. Afterwards every move it tries will result in a higher energy, means there’s no move anymore which will improve the energy. Therefore the total energy will converge to a constant value. So if you plot the total energy from the namd log file, you can check if it converges or if it was still decreasing at the end of the minimization run.

 

Norman Geist.

 

Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag von Akshay Bhatnagar
Gesendet: Donnerstag, 25. September 2014 11:53
An: namd-l_at_ks.uiuc.edu
Betreff: Re: namd-l: Reg: minimization

 

Thank you Sir for the reply, but then how do we know that minimization has been done properly?

With Regards

Akshay Bhatnagar

PhD Student

BITS Pilani Hyderabad Campus

 

 

On Thu, Sep 25, 2014 at 10:36 AM, Akshay Bhatnagar <akshaybhatnagar2790_at_gmail.com> wrote:

Thank you Sir for the reply, but then how do we know that minimization has been done properly?

With Regards

Akshay Bhatnagar

PhD Student

BITS Pilani Hyderabad Campus

 

 

On Thu, Sep 25, 2014 at 10:14 AM, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:

On Thu, Sep 25, 2014 at 12:35 AM, Akshay Bhatnagar
<akshaybhatnagar2790_at_gmail.com> wrote:
> Hello
>
> How can we make sure after minimization, the global minimum is attained from
> the
> log file.

you can never know. there are too many degrees of freedom.

axel.

>
>
> With Regards
> Akshay Bhatnagar
> PhD Student
> BITS Pilani Hyderabad Campus
>

--
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.
 
 
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