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

From: Andrej Frolov <frolov.mis.mpg.de>
Date: Thu, 28 Oct 2010 09:52:26 +0200

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?

With kindest regards,
Andrey

-- 
Andrey Frolov
PhD student
Max Planck Institute for Mathematics in the Sciences
(MPI f. Mathematik in den Naturwissenschaften)
Inselstr. 22-26, 04103 Leipzig, Germany
e-mail: frolov.mis.mpg.de
web: http://www.mis.mpg.de/scicomp/CompPhysChem/GroupMain.html
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Received on Thu Oct 28 2010 - 01:00:02 PDT