Corrected value of electric conversion factor f in the manual

- As suggested by Christopher Neale
- Made a new latex command for the value so that it can appear
  consistently throughout all uses in the .tex manual
- changed the value to f = 138.935 458(9), which is value and
  standard deviation calculated from NIST 2010 CODATA, as also
  used by GROMACS in units.h (full value calculated from
  numbers in units.h is f = 138.935 457 839 ... )
- If I calculated correctly, the pre-June-2015 value of the std-dev
  was correct, just the last two digits of the value itself
  were swapped in some places 58(9) <-> 85(9)
- I believe commit 1ee3b15530a5 accidentally overwrote the std-dev
  with digits from the value itself

Change-Id: I293768b657a81af0a4dc0865db8c4a1b0eebd4ad

diff --git a/docs/manual/defunits.tex b/docs/manual/defunits.tex
index 3ee35f46375a56594e7cca6e76c63875dc4153a7..7138acc06330fe9ce207628cb0394f7b70906511 100644 (file)
--- a/docs/manual/defunits.tex
+++ b/docs/manual/defunits.tex
@@ -1,7 +1,7 @@
 %
 % This file is part of the GROMACS molecular simulation package.
 %
-% Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+% Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by
 % Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
 % and including many others, as listed in the AUTHORS file in the
 % top-level source directory and at http://www.gromacs.org.
@@ -119,7 +119,7 @@ electric field      & $E$      & kJ~mol$^{-1}$~nm$^{-1}$~\emph{e}$^{-1} =
 \end{table}
 
 The {\bf electric conversion factor} $f=\frac{1}{4 \pi
-\varepsilon_o}=138.935\,457\,8(39)$ kJ~mol$^{-1}$~nm~e$^{-2}$. It relates
+\varepsilon_o}=\electricConvFactorValue$ kJ~mol$^{-1}$~nm~e$^{-2}$. It relates
 the mechanical quantities to the electrical quantities as in
 \beq
  V = f \frac{q^2}{r} \mbox{\ \ or\ \ } F = f \frac{q^2}{r^2}

diff --git a/docs/manual/forcefield.tex b/docs/manual/forcefield.tex
index 5b19caff289123e4493778306796172786943afe..4c32b09fd415bbc919d362686733960d77d0e430 100644 (file)
--- a/docs/manual/forcefield.tex
+++ b/docs/manual/forcefield.tex
@@ -162,7 +162,7 @@ V_c(\rij) = f \frac{q_i q_j}{\epsr \rij}
 \label{eqn:vcoul}
 \eeq
 See also \figref{coul}, where $f = \frac{1}{4\pi \varepsilon_0} =
-138.935\,485$ (see \chref{defunits})
+\electricConvFactorValue$ (see \chref{defunits})
 
 \begin{figure}
 \centerline{\includegraphics[width=8cm]{plots/vcrf}}
@@ -1755,7 +1755,7 @@ of which the charge varies with $\LAM$ is:
 V_c &=& \frac{f}{\epsrf \rij}\left[\LL q_i^A q_j^A + \LAM\, q_i^B q_j^B\right] \\
 \dvdl{V_c}&=& \frac{f}{\epsrf \rij}\left[- q_i^A q_j^A + q_i^B q_j^B\right]
 \eea
-where $f = \frac{1}{4\pi \varepsilon_0} = 138.935\,485$ (see \chref{defunits}).
+where $f = \frac{1}{4\pi \varepsilon_0} = \electricConvFactorValue$ (see \chref{defunits}).
 
 \subsubsection{Coulomb interaction with \normindex{reaction field}}
 The Coulomb interaction including a reaction field, between two particles 

diff --git a/docs/manual/macros.tex b/docs/manual/macros.tex
index ed4b53ce251289f9e3f8bbf059b64021464c12f7..8a9c2d7f4db707231d00375f42772dda7230994b 100644 (file)
--- a/docs/manual/macros.tex
+++ b/docs/manual/macros.tex
@@ -1,7 +1,7 @@
 %
 % This file is part of the GROMACS molecular simulation package.
 %
-% Copyright (c) 2013,2014, by the GROMACS development team, led by
+% Copyright (c) 2013,2014,2016, by the GROMACS development team, led by
 % Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
 % and including many others, as listed in the AUTHORS file in the
 % top-level source directory and at http://www.gromacs.org.
@@ -64,6 +64,7 @@
 \newcommand{\Fvij}{\ve{F}_{ij}}
 \newcommand{\Fvji}{\ve{F}_{ji}}
 \newcommand{\vvi}{\ve{v}_i}
+\newcommand{\electricConvFactorValue}{138.935\,458(9)}  % Electric conversion factor in kJ*nm/(mol*e^2)
 \newcommand{\al}{\alpha}
 \newcommand{\be}{\beta}
 \newcommand{\ab}{\alpha\beta}