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### Details
The computational system is the Ti metal (001) surface containing 72 atoms, and molecular dynamics simulations were performed on it with a timestep of 500 steps and a frequency of 1 fs. T…
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2012 Cahill: "Of the four main phospholipids in membranes, threephosphatidylethanolamine (PE), phosphatidylcholine (PC), and sphingomyelin (SM)—are neutral, and one, phosphatidylserine (PS), is negati…
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Hi `alchemlyb` developers,
Thank you all for the development of this package. I was using `alchemlyb` to analyze some output files from the simulation performed by GROMACS. When using the function `e…
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**Submitting author:** @micahgale (Micah D. Gale)
**Repository:** https://github.com/idaholab/MontePy
**Branch with paper.md** (empty if default branch): joss_submit
**Version:** v0.2.7
**Editor:** @k…
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This is an interesting article that describes a well-engineered, robust/reproducible, and very accessible (Jupyter notebooks) Poisson-Boltzmann solver. The authors have done an excellent job describin…
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Hi, I am interested in using radical.pilot and it seems to work well for my purposes when it comes to running multiple independent Molecular Dynamics (MD) simulations on one node, within one HPC job. …
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Just a high-level outline of what I think would be useful to cover based on Leticia's notebooks and how I use Julia. We definitely should get more specific with the layout and who teaches what, but fo…
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Hello,
Is there currently a way to use the converted HLO modules from `jax_to_hlo.py` and run them outside the tensorflow repository?
(using steps in the example of https://github.com/google/jax/…
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## Purpose
Because it's a complicated topic, and to maintain the ability to restart this discussion in the future, I think it's important to record our design decisions with regard to stereochemistry…
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The conda package can only be installed on Linux or x86 Mac. It can't be installed on either ARM Mac or Windows. That's because it lists ambertools as a required dependency, which only has packages …