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Greetings. I want to calculate the free energy & enthalpy changes for the binding of a series of 1+ small molecule guests, to a neutral macrocyclic host, in water. I've performed a set of calculation…
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When I look at the parameters that can be derived from the built in ctd data set I get the following:
``` r
library(oce)
#> Loading required package: gsw
data(ctd)
ctd[["?"]]$dataDerived
#> […
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I discovered this in testing for #1878, and will fix it in a commit that addresses about a half-dozen recent issues. I want not just a clean build and a passing of the test suite, but also a plot of …
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**Is your feature request related to a problem? Please describe.**
For comparisons with UFF on a common basis with methods implemented in `xtb` it would be advantageous to have an interface to an UFF…
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https://github.com/E3SM-Project/scream/blob/4b5842e40bc0108a765e405c932087279a542e58/components/scream/src/physics/shoc/atmosphere_macrophysics.hpp#L162-L165
When computing the surface fluxes in th…
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The following is a brief, cascading outline of all contributions to thermochemistry:
- [x] G = H - T * S
- [x] H = U + kB * T
- [x] U = E(el) + E(ZPE) + E(vib) + E(rot) + E(trans)
- [x] …
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As with #1878, `plot,ctd-method` should be able to plot profiles of everything in the `data` slot, plus things that can be computed from it.
This should not be terribly difficult, given the work …
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Hi! Thank you very much for creating this useful tool.
I am quite unsure about the significant values of genes in lists of RRHO_obj.
Could you confirm that genes that are retrieve from RRHO_obj (e…
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**Describe the bug**
This would seem to be a bug with CREST rather than xtb, but there's no repo for that, and it might also relate to the GFN2 energy levels.
I've been looking at the computed ens…
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In another package, I have set up a `[[` method so that if you do `[["?"]]` it will tell you the things it can look up. I think that might help users quite a lot in oce. So for example, `[[,ctd-meth…