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https://arxiv.org/abs/1704.00891
Elegant paper on how to derive MBAR using the idea of importance sampling from mixture distributions
kntkb updated
2 years ago
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**Summary**
Implement in a "fix" or "compute" the Widom insertion method to compute chemical potentials
**Detailed Description**
Implementing Widom insertion would enable users to carry out …
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![image](https://user-images.githubusercontent.com/23408516/40183949-4613c1d6-59ac-11e8-9961-61e9fbc9b22f.png)
![image](https://user-images.githubusercontent.com/23408516/40183965-4fa345d2-59ac-11e…
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Hi,
After installing pymbar I tried to install the Alchemical Analysis package (https://github.com/MobleyLab/alchemical-analysis), but when I type "sudo python setup.py install" I get the error in th…
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Pymbar cannot be installed from pypi because `pymbar/_pymbar.c` is missing from the tarball.
I try to install pymbar on python 2.7 in a fresh virtualenv:
```bash
mkvirtualenv pymbar-test -p pyt…
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It would be useful to have an implementation of WHAM with MDAnalysis to be able to run alongside other analysis of a set of trajectories from Umbrella Sampling (US), either a wrapper for an existing v…
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- [x] @jchodera: both assaytools and assaytools-dev are named "development snapshot" in their description
- [x] @danielparton one of either `clusterutils` or `cluster-utils` is old and should be remov…