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Using weewx 3.4.0 with VantagePro2 and gauges V2.5.11
Updated ss/skin.conf (or weewx.conf - same effect) with the [[Groups]] definitions to force metric units - in particular:
group_pressure = mbar
We…
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Given the high impact of updateParametersInContext() code on the performance of FEP calculations with SOMD2 (benchmark https://github.com/openmm/openmm/pull/4610) it would be a very useful feature to …
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**Describe the bug**
In PTX, I noticed that
```
cp.async.bulk.dst.src.completion_mechanism [dstMem], [srcMem], size, [mbar]
.dst = { .shared::cluster }
.src = …
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@mrshirts @jpotoff @msoroush
> In section 3.3, the authors show the effective snapshot results for GCMC-MBAR and use them to explain the bad performance of the method in predicting liquid phase pr…
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When performing FEP, I found there are significant differences between MBAR and BAR, as the figure shows.
The system is benzol and oxylene in water (solvated).
![image](https://user-images.gith…
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Doesn't appear to be printing out much anymore when verbose=True is set.
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It did not seem like `mbar-block` was correctly analyzing fractions of the data. Revisit on simple system.
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Hello, I've been trying this software, which seems well organized, and readable. I'm working on a volunteer project for the Catalina Hyperbaric chamber to make a rate meter, so we need a very accurate…
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The abbreviation for millibar should be mbar
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The statistical error is 40.48 while the bootstrap error is 0.35
The code to reproduce
```
import pymbar
import numpy as np
u_nk = np.load("u_nk.npy")
N_k = [10000] * 12
mbar = pymbar.MBA…