Minor cosmetic improvements in AWH

Remove duplicated inputrec outputs.
Clarify that user input data should be in kT.

Change-Id: I51b733f0a1969b8e5232766beb10a6f1a7c6a57a

diff --git a/docs/user-guide/mdp-options.rst b/docs/user-guide/mdp-options.rst
index 2691832a8bec69bb1e0ffd612a91123ee4a58f7e..35d783d61cf9da14997fbec4650f6e50f60bb600 100644 (file)
--- a/docs/user-guide/mdp-options.rst
+++ b/docs/user-guide/mdp-options.rst
@@ -2006,7 +2006,7 @@ AWH adaptive biasing
       The file name can be changed with the ``-awh`` option.
       The first :mdp:`awh1-ndim` columns of
       each input file should contain the coordinate values, such that each row defines a point in
-      coordinate space. Column :mdp:`awh1-ndim` + 1 should contain the PMF value for each point.
+      coordinate space. Column :mdp:`awh1-ndim` + 1 should contain the PMF value (in kT) for each point.
       The target distribution column can either follow the PMF (column  :mdp:`awh1-ndim` + 2) or
       be in the same column as written by :ref:`gmx awh`.
 

diff --git a/src/gromacs/mdtypes/inputrec.cpp b/src/gromacs/mdtypes/inputrec.cpp
index c7a4ea7096b384c4a5ab41d77035d554c4edba51..6f6e386f963f850c023d11b15babe848892b05b7 100644 (file)
--- a/src/gromacs/mdtypes/inputrec.cpp
+++ b/src/gromacs/mdtypes/inputrec.cpp
@@ -650,8 +650,6 @@ static void pr_awh_bias_dim(FILE* fp, int indent, gmx::AwhDimParams* awhDimParam
     PR("period", awhDimParams->period);
     PR("force-constant", awhDimParams->forceConstant);
     PR("diffusion", awhDimParams->diffusion);
-    PR("start", awhDimParams->origin);
-    PR("end", awhDimParams->end);
     PR("cover-diameter", awhDimParams->coverDiameter);
 }