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In plotting the total replica propagation time per iteration from one of @hannahbrucemacdonald's experiments (`/data/chodera/brucemah/relative_paper/dec/jnk1/lig20to8/complex_0.stderr`), it appears th…
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**Submitting author:** @jranalli (Joseph Ranalli)
**Repository:** https://github.com/chmarti1/PYroMat
**Branch with paper.md** (empty if default branch): joss2022
**Version:** 2.2.4
**Editor:** @jgost…
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Two days ago we started getting this error on nightly
https://github.com/choderalab/perses/runs/5367830989?check_suite_focus=true#step:9:293
`openmm.OpenMMException: NonbondedForce: The cutoff dis…
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Following from MF SLIM project Val noted that: GO:0140691 RNA folding chaperone has only a single annotation in the entire GO. Maybe RNA binding would suffice for now?
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I wanted to create an issue about this in openmmtools as well since we completed the transfering of the `multistate` code from YANK.
We're still experiencing mixing problem with the latest version …
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I would like to construct the saturation lines from density. Density values smaller than critical density can only be saturated vapour; density values larer than critical density can only be saturated…
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The aim of this issue is to discuss the possibility/find peer reviewed studies of a standardized approach to refinie LifeCycle GHG-intensity factors of the various power plant category **per geographi…
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I'm trying to run replica exchange (rest) on a system with 185K atoms, and it runs fine when I use a rest region of ~70 atoms with 12 replicas. However, I get the following error when I run with a res…
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Dear developers,
Thank you for your powerful software!
I'm currently studying the intercalation of Li into LixMO2 system (M=transition metal). In my case, there's Li/M + Li/Va mixing and I have…
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This is a proposal on how to simplify the current (and soon growing) number of classes to represent substances, mixtures, and phases existing in different physical states:
**Species classes**:
* […