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Do I understand correctly that mbar is a UCUM code for millibar? mbar shows up in a mapping here, but fails if entered as a code at https://units-of-measurement.org/
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@msoroush @jpotoff
When determining the VLE properties for the reference force field, MBAR is mathematically equivalent to histogram reweighting.
To demonstrate this, I have created a GitHub re…
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If MBar is set up correctly as a python package, it should be possible to have Yank automatically install mbar when installing via pip.
I'm not sure if this is preferable to bundling mbar inside ya…
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In Issue #4 I began discussing the PCFR approach in comparison with MBAR. I think this deserves its own issue. Comparing PCFR with MBAR is the first manuscript that I am working on. These two methods …
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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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```
from alchemtest.gmx import load_ABFE
from alchemlyb.parsing.gmx import extract_u_nk
import pandas as pd
import pymbar
df = pd.concat([extract_u_nk(data, 310) for data in load_ABFE()['data']…
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Hi Kris,
I’m using the teensy 3.5 and the e7180 and using this code while most output looks good my altitude based reading are off by quite a bit... aka I’m at approx 190m (according to google) yet m…
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### What happened?
The auto-scaling of Y-Axis range in a time series breaks for me, if the data is smaller than some threshold (about 3.1e-10). The max is set to 100 in that case. I could not figure …
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I redid the calculations for the exact solution and did a simple test case with 600000 fake samples in 4 TIS ensembles and using pymbar and my formula to compute the `f_k` "free_energies" of the ensem…