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1.
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Molecular dynamics simulations often fail to reach timescales characteristic of equilibrium sampling, so great care must be taken in computing and reporting statistical u [...]
2017 |
Article |
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2.
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The potential of mean force (PMF) is one of the most widely used characterizations of a biomolecular system computed from simulation, but calculating and interpreting a P [...]
2017 |
Article |
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3.
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Basic concepts and limitations of path sampling are described.
2016 |
Article |
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4.
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The basics of trajectories and the different types of trajectory ensembles are explained.
2015 |
Article |
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5.
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The trajectory ensemble is fundamental in statistical physics and relatively easy to understand. It is also information-rich, as both equilibrium and non-equilibrium obse [...]
2015 |
Article |
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7.
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