Re: Temperature rescaling and reassignment parameters

From: sudipta sinha (sudipta.mml_at_gmail.com)
Date: Mon Jun 09 2008 - 23:46:29 CDT

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
>

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