From ba3b86e701ac10c56159c602b4dab457b5818a2f Mon Sep 17 00:00:00 2001 From: Daniele Rapetti Date: Tue, 17 Sep 2024 11:28:28 +0200 Subject: [PATCH] now the documentation reflects the code better --- src/bias/LWalls.cpp | 6 ++++++ src/bias/UWalls.cpp | 6 ++++++ 2 files changed, 12 insertions(+) diff --git a/src/bias/LWalls.cpp b/src/bias/LWalls.cpp index fad2ac0947..023d2b36ee 100644 --- a/src/bias/LWalls.cpp +++ b/src/bias/LWalls.cpp @@ -35,10 +35,16 @@ The restraining potential starts acting on the system when the value of the CV i minus an offset \f$o_i\f$ (OFFSET). The expression for the bias due to the wall is given by: +for UPPER_WALLS: \f$ \sum_i {k_i}((x_i-a_i+o_i)/s_i)^e_i \f$ +for LOWER_WALLS: +\f$ + \sum_i {k_i}((x_i-a_i-o_i)/s_i)^e_i +\f$ + \f$k_i\f$ (KAPPA) is an energy constant in internal unit of the code, \f$s_i\f$ (EPS) a rescaling factor and \f$e_i\f$ (EXP) the exponent determining the power law. By default: EXP = 2, EPS = 1.0, OFFSET = 0. diff --git a/src/bias/UWalls.cpp b/src/bias/UWalls.cpp index 0abc063f9e..e43c5a6aa1 100644 --- a/src/bias/UWalls.cpp +++ b/src/bias/UWalls.cpp @@ -35,10 +35,16 @@ The restraining potential starts acting on the system when the value of the CV i minus an offset \f$o_i\f$ (OFFSET). The expression for the bias due to the wall is given by: +for UPPER_WALLS: \f$ \sum_i {k_i}((x_i-a_i+o_i)/s_i)^e_i \f$ +for LOWER_WALLS: +\f$ + \sum_i {k_i}((x_i-a_i-o_i)/s_i)^e_i +\f$ + \f$k_i\f$ (KAPPA) is an energy constant in internal unit of the code, \f$s_i\f$ (EPS) a rescaling factor and \f$e_i\f$ (EXP) the exponent determining the power law. By default: EXP = 2, EPS = 1.0, OFFSET = 0.