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Adaptive Linear Bias/Experiment Directed Simulation

Experiment directed simulation applies a linear bias with a changing force constant. Please cite White and Voth [67] when using this feature. As opposed to that reference, the force constant here is scaled by the width corresponding to the biased colvar. In White and Voth, each force constant is scaled by the colvars set center. The bias converges to a linear bias, after which it will be the minimal possible bias. You may also stop the simulation, take the median of the force constants (ForceConst) found in the colvars trajectory file, and then apply a linear bias with that constant. All the notes about units described in sections 13.5.5 and 13.5.4 apply here as well. This is not a valid simulation of any particular statistical ensemble and is only an optimization algorithm until the bias has converged.


next up previous contents index
Next: Multidimensional histograms Up: Biasing and analysis methods Previous: Linear restraints   Contents   Index
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