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Just a post to share my experiences with thermochemistry for polycyclics.
Greg implemented the semi-empirical PM3 , molecular mechanics MM4 features. I extended Benson for polycyclics by creating a n…
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The current behavior with the NASA thermodynamic polynomials is to use them directly, even if the temperature is out-of-bounds. This can be extremely problematic as the polynomials go wild outside of …
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Hi again,
Either a feature request or maybe it is something I missed.
I know the original RRHO package on bioconductor offered multiple testing correction with BH. Did I miss this, or is this s…
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See below. Here, `d` is an argo object.
```R
Rrho
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https://mp.weixin.qq.com/s/FJs1MPn567GRfJm-bwvJxA
ixxmu updated
2 months ago
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Hello again Christoph. You might recall that I've been using crest/xtb to investigate at the solvation energies and host-guest binding properties of a range of aquated cucurbiturils.
In the partic…
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Crest version 2.12 built from source with gfortran 12 crashes on a quantum cluster growth calculation with a glibc `corrupted size vs. prev_size` error and the address sanisiter indeed reports overlap…
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Because the `conda` version of crest has not been updated since #139, I have recently compiled crest to overcome issues I experienced with the QCG functionality similar to #135. To test crest I tried …
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Hi Everyone,
I am simulating a building that is venting outside via openings and I want to set out different inside and outside temperatures (inside 25 and outside 37 degrees) to see how this would…
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Hi, thank you for this great method and I am testing it on some molecules in water. When I use crest 2.12 with xtb 6.5 I got a memory error:
```
*** Error in `crest': corrupted size vs. prev_size:…