AW: Re: Equilibration

From: Norman Geist (
Date: Wed Jun 29 2011 - 04:08:26 CDT

Ok do so, you can also look in your out if the total energy at the end of
the minimization is still descreasing or if it is constant at the end. If it
is still decreasing, your minimization is too short.
Best regards
Norman Geist.
Von: bharat gupta []
Gesendet: Mittwoch, 29. Juni 2011 11:06
An: Norman Geist
Betreff: Re: namd-l: Re: Equilibration
now I am running again simulation for 50000 steps and will mail u back..
thanks a lot for help.. but what could bet the reason for not getting the
plot only for energy in my case..
On Wed, Jun 29, 2011 at 6:04 PM, Norman Geist
<> wrote:
I wrote my own script for those plots, maybe you can send me your out and I
make a plot for you. I would give you the scripts but they are written in
php, which you would have to install first.
Let me know
Norman Geist.

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