From 7cbc4181074ce668285e121e37a401dcfc856a35 Mon Sep 17 00:00:00 2001 From: Magnus Lundborg Date: Thu, 23 Jan 2020 16:47:28 +0100 Subject: [PATCH] Minor cosmetic improvements in AWH Remove duplicated inputrec outputs. Clarify that user input data should be in kT. Change-Id: I51b733f0a1969b8e5232766beb10a6f1a7c6a57a --- docs/user-guide/mdp-options.rst | 2 +- src/gromacs/mdtypes/inputrec.cpp | 2 -- 2 files changed, 1 insertion(+), 3 deletions(-) diff --git a/docs/user-guide/mdp-options.rst b/docs/user-guide/mdp-options.rst index 2691832a8b..35d783d61c 100644 --- 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 c7a4ea7096..6f6e386f96 100644 --- 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); } -- 2.22.0