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now the documentation reflects the code better
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Iximiel committed Sep 17, 2024
1 parent 9a3ac76 commit ba3b86e
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6 changes: 6 additions & 0 deletions src/bias/LWalls.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -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.
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6 changes: 6 additions & 0 deletions src/bias/UWalls.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -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.
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