Re: heat diffusion calculation

From: Jonathan Lee (
Date: Mon Jun 18 2007 - 12:16:20 CDT

Anybody? Thanks.


Jonathan Lee wrote:
> Hello all,
> I have some questions about the heat diffusion calculation in the
> NAMD tutorial (page 53).
> 1) The shell is maintained at a temperature of 200, right? (As
> opposed to just initialized to 200.)
> 2) What is the temperature that is output (step 11, page 55)? Is that
> the temperature of everything excluding the 200K shell?
> 3) It seems to me that the calculation should take into account the
> inner radius of the shell. If the radius is much larger, shouldn't it
> take a longer time for the diffusion to occur?
> 4) Can I do a similar calculation but with a rectangular prism domain
> (i.e. fix the temperature at one end and calculate the heat diffusion
> to the other end of the box)?
> Basically, my understanding is that the temperature should be
> maintained in one region and measured in another region a finite
> distance away. That distance (and the time of diffusion) should be
> taken into consideration when finding the diffusivity. Am I
> overlooking something? Thanks.
> Jonathan

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