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Hi i got the following error, any advice? i also attached the yaml file. i have the latest pymbar, installed today! using conda install -c omnia pymbar
[p-xylene-explicit.txt](https://github.com/ch…
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In the following BibLaTeX bibliography the DOIs were not recognised:
% $ biblatex auxiliary file $
% $ biblatex bbl format version 3.0 $
% Do not modify the above lines!
%
% This is an auxiliary file…
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**Reported by CTG on 15 Oct 2019 07:56 UTC**
Although it is not an OpenModelica related problem, I would like to share the following experience.
While checking my own media libraries compatible wi…
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There are some tests that are either inactive or need to be cleaned up/better documented. In particular, the setup code for nonequilibrium switching free energy calculations needs to be refactored:
…
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Hello,
I'm running into some trouble using the python wrapper in Matlab. I've been using the refpropm function in Matalb up to this point, but since there were some issues with this, I'm now switch…
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I'm trying to use Yank on our local gpu-machine. I've installed Yank _via_ conda and if I try to run the `yank selftest`, I get the following:
```
/home/dom/anaconda3/envs/yank/lib/python3.7/site-…
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When trying to simulate more than 700 thermodynamic states, I am getting the following error=
```
self._reporter.write_mixing_statistics(self._n_accepted_matrix, self._n_proposed_matrix, self._itera…
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I cannot seem to find any utilities here that would be supporting OpenMM replica-exchange simulations.
> Features include:
...
> - enhanced sampling methods, including **replica-exchange (REMD)**…