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*HIP-RA-X review from @kfbeckers via email on 2024-02-01:*
I reviewed the HIP-RA-X code on https://github.com/NREL/GEOPHIRES-X/blob/main/src/hip_ra_x/hip_ra_x.py and here are my comments and sugge…
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Hello,
I'm a really new coolprop and python user and I found it very helpful for my research. I'm trying to compute the pressure development of a tank exposed to an engulfed fire and I have to compu…
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reported by: @CloudyLex
```
Title:
Influence of inelastic collisions with hydrogen atoms on the non-LTE modelling of Ca i and Ca ii lines in late-type stars
Authors:
Mashonkina, L.; Sitnova, T.; …
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Has YANK been tested on EC2 yet? I'm in the process of running the abl-imatinib-explicit example on a g2.2xlarge instance, and it looks like the 1 calculation will take ~4.5 days to complete. Have you…
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Hello,
I'm trying to extract the free energy from a number of yank experiments and some of them are throwing this error
```
WARNING: Did not converge to within specified tolerance.
max_delta …
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### New feature type
New plot and/or plot enhancement
### What is this new feature?
The Transformed Eulerian Mean diagnostics would be a good addition to the ADF as an option similar to the QBO.
…
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For explicit solvent, the size of our NCFiles are probably going to be problematic to many users--a lot of clusters have quotas in the ~10-100GB range.
In the distant past, I had an issue where the N…
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Hi,
I'm using GIST to measure energetics of water displacement upon ligand binding to a protein cavity. I've been following this [tutorial from ambermd.org](https://ambermd.org/tutorials/advanced/tu…
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**Submitting author:** @jaclark5 (Jennifer A Clark)
**Repository:** https://github.com/Santiso-Group/despasito
**Branch with paper.md** (empty if default branch): master
**Version:** 0.3.0
**Editor:**…