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I'm using alchemlyb as an interface to do MBAR calculations, where I found that for a set of dhdl files generated with Gromacs, mbar estimate will fail when using pymbar==3.0.5, giving:
```
Tracebac…
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1 - Plotting free energy estimation seems to me a huge deltaG(target temp=302K), ~5000. Is it as a result from method or is it just a statistical estimation?
2 - I couldn't to reproduce the PMF g…
wever updated
7 years ago
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Perhaps I should reopen an issue and describe it [here](https://github.com/Gallicchio-Lab/AToM-OpenMM/issues/21#issuecomment-2212364700).
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## Estado actual release
![Image](https://github.com/IBCBio/insolesibc/assets/908544/2b2fd40a-deb1-451e-94ab-e007bfbd57d7)
![Image](https://github.com/IBCBio/insolesibc/assets/908544/33d375d6-94e…
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Migrated from GitLab: https://gitlab.com/theias/hpc/jmstone/athena-parthenon/athenapk/-/issues/8:
In the future, mbar might be the more generalizable parameter for defining the temperature. We coul…
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@mrshirts @jpotoff @msoroush
> For polar molecules, do the authors anticipate that the GCMC-MBAR
approach will be capable of parametrizing the electrostatic charges with
a similar efficiency as …
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Dear Mobley lab,
I am trying to run the alchemical-analysis tool on a set of output files from Amber TI simulations. The tool successfully computes dG, but fails to compute BAR/MBAR results and out…
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Michael,
I am working on comparing PCF-PSO and MBAR some more. I have added a new folder titled "Ethane" to the "MBAR_LJ_two_states" repository on Github. I believe I already invited you to join th…
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I have been trying to implement MBAR using the mbar python module for my analysis.
I have 10 equilibrium states (0 to 9). I am trying to get the expectation of an observable (A) in state 0 utilisi…
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*Issue migrated from trac ticket # 13461*
**component:** wxOSX | **priority:** normal | **keywords:** wxMenuBar Enable
#### 2011-09-08 09:30:58: andrewtrevorrow (Andrew Trevorrow) created the issue
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