Re: Temperature rescaling and reassignment parameters

From: Alexandre A. Vakhrouchev (makaveli.lcf_at_gmail.com)
Date: Tue Jun 10 2008 - 04:53:44 CDT

Now I see what is your task. Perhaps you should use Tcl 'for' loop
with run command to implement variable rescale temperature.

2008/6/10, sudipta sinha <sudipta.mml_at_gmail.com>:
> I think you are wrong. Actually I want rescale the temperature at the
> reassigned temperature, where reassigned temperature is a variable. Suppose,
> in a system initial temperature is 0K , if the reassign frequency is 100
> and if reassign increment is 50K then after 100 steps the
> reassigned temperature will be 50K. Now I want temperature rescale at
> 50k until the next incremental addition occur. I am not able to set that
> temperature. It takes only a fixed value that I put in the input file.
>
>
> please see these variables
> reassign part
> set temperature 0
> temperature $temperature
> reassignFreq 100
> reassigntemp $temperature
> reassignIncr 5
> reassignHold 300
>
> rescale part
> rescalefreq 1
> rescaletemp $temperature
>
>
> Thanks
> sudipta
>
>
>
> On Tue, Jun 10, 2008 at 9:50 AM, Alexandre A. Vakhrouchev
> <makaveli.lcf_at_gmail.com> wrote:
> > Hi!
> >
> > Nothing will change if you use rescale and reassign at the same time.
> > That's why you should chose which method you need
> >
> > 2008/6/9 sudipta sinha <sudipta.mml_at_gmail.com>:
> >
> >
> >
> > > Hi All,
> > > Is it possible to use Temperature rescaling and reassignment
> > > parameters both at a time in NAMD. I want after reassigning the
> temperature,
> > > rescaling of temperature will occur at the reassigned temperature. If so
> how
> > > I will do that? I need any comments or suggestion.
> > >
> > > Thanks
> > > sudipta
> >
> >
> >
> > --
> > Best regards,
> >
> > Dr. Alexander Vakhrushev
> > Institute of Applied Mechanics
> > Dep. of Mech. and Phys.-Chem.
> > of heterogeneous mediums
> > UB of Russian Academy of Sciences
> > 34 T. Baramzinoy St.
> > Izhevsk, Russia 426067
> > ----------------------------------
> > С уважением,
> > Вахрушев Александр Александрович
> >
> > к.ф.-м.н., с.н.с.
> > Институт прикладной механики
> > Уральского Отделения
> > Российской Академии Наук
> > 426067, г. Ижевск
> > ул. Т. Барамзиной 34
> > +7(3412)21-45-83
> >
>
>

-- 
Best regards,
Dr. Alexander Vakhrushev
Institute of Applied Mechanics
Dep. of Mech. and Phys.-Chem.
of heterogeneous mediums
UB of Russian Academy of Sciences
34 T. Baramzinoy St.
Izhevsk, Russia 426067
----------------------------------
С уважением,
    Вахрушев Александр Александрович
к.ф.-м.н., с.н.с.
Институт прикладной механики
Уральского Отделения
Российской Академии Наук
426067, г. Ижевск
ул. Т. Барамзиной 34
+7(3412)21-45-83

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