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Linear restraints
The linear restraint biasing method is used to minimally bias a
simulation. There is generally a unique strength of bias for each CV
center, which means you must know the bias force constant specifically
for the center of the CV. This force constant may be found by using
experiment directed simulation described in
section 13.5.6. Please cite Pitera and Chodera when
using [66].
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name: see definition of name (biasing and analysis methods)
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colvars: see definition of colvars (biasing and analysis methods)
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forceConstant
Scaled force constant (kcal/mol)
Context: linear
Acceptable values: positive decimal
Default value: 1.0
Description: This defines a scaled force constant for the linear bias.
To ensure consistency for multidimensional restraints, it is
divided internally by the specific width
for each colvar involved (which is 1 by default), so that all colvars
are effectively dimensionless and of commensurate size.
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centers
Initial linear restraint centers
Context: linear
Acceptable values: space-separated list of colvar values
Description: The centers (equilibrium values) of the restraint are entered here.
The number of values must be the number of requested colvars.
Each value is a decimal number if the corresponding colvar returns
a scalar, a ``(x, y, z)'' triplet if it returns a unit
vector or a vector, and a ``q0, q1, q2, q3)'' quadruplet
if it returns a rotational quaternion. If a colvar has
periodicities or symmetries, its closest image to the restraint
center is considered when calculating the linear potential.
Next: Adaptive Linear Bias/Experiment Directed
Up: Biasing and analysis methods
Previous: Harmonic restraints
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