Questions tagged [enhanced-sampling]

Questions about or related to enhanced sampling.

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What is the largest number of collective variables used in a metadynamics simulation?

Metadynamics is usually used to construct 1D or 2D free-energy surfaces. There seem to be a few examples for 3D free-energy surfaces: Paper 1: Exploring the Free Energy Landscape of Solutes Embedded ...
BGK's user avatar
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7 votes
1 answer
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Is it required to sample the full reaction coordinate in umbrella sampling?

Below is the free energy profile obtained after a histogram analysis of an umbrella sampling simulation. Generally, one is interested in the free energy difference (highest energy minus lowest energy)....
BND's user avatar
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20 votes
2 answers
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How to choose replica exchange interval?

I was wondering what goes into the consideration of choosing the frequency to attempt swaps for replica exchange? D. Sindhikara, 2008 proposes the faster the better, but this goes against the view ...
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