Re: [AMBER] 1D-RISM in NAB: compressibility units

From: Tyler Luchko <tluchko.ualberta.ca>
Date: Thu, 28 Oct 2010 10:50:07 -0400

On 2010-10-28, at 3:52 AM, Andrej Frolov wrote:

> Dear Tyler,
>
> I think that there is a mistake in the compressibility units in 1drism
> source code comments. The dimension of Xi*kT should be [A^3] but not
> [1/A^3].
>
> The source code comments:
>
> !.......... getting compressibility Xi*kT[1/A^3] and Xi[1/Pa]
> ..........
> ! xikt = 1.d0 / (rhotot*(1.d0-xitot))
> ! xitot = xikt*1.d-30 / (boltzmann*temper)
>
> !........ calculating compressibility Xi*kT[1/A^3] and Xi[1/Pa]
> ........
>
> Am i right?
>

You are correct. The units of Xi*kT should be [A^3]. This is an error in the comments but not the code.

Thanks,

Tyler


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Received on Thu Oct 28 2010 - 08:00:05 PDT
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