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. --- Diese E-Mail ist frei von Viren und Malware, denn der avast! Antivirus Schutz ist aktiv. http://www.avast.com
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