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36 lines
1.1 KiB
Markdown
36 lines
1.1 KiB
Markdown
[](https://travis-ci.com/danijoo/WHAM)
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Weighted Histogram Analysis Method (WHAM)
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===
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This is an fast implementation of the weighted histogram analysis method
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written in Rust. It allows the calculation of multidimensional free energy profiles
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from umbrella sampling simulations.
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Features
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---
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- Fast, especially for small systems
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- Multidimensional
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- Unit tested
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Examples
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---
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The example folder contains input and output files for two simple test systems:
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- 1d: Phi torsion angle of dialanine in vaccum
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- 2d: Phi and psi torsion angles of the same system
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TODO
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---
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- Multithreading (?)
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- Error analysis / bootstrapping
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- Better error messages during file I/O
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License
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---
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WHAM is licensed under the GPLv3 license. Please read the LICENSE file in this
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repository for more information.
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Parts of this work, especially some perfomance optimizations and the I/O format, are inspired by the
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implementation of A. Grossfield (*Grossfield, Alan, "WHAM: the weighted histogram analysis method", http://membrane.urmc.rochester.edu/content/wham*).
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