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Dear Robert Paton Group,
I'm writing you because I encountered a message of failed "! Dispersion Correction Failed" (see below) when I used GoodVibes on my optimized Gaussian output using the flag …
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There's of lots of discussions on this in many places, but here's one version https://blogs.egu.eu/divisions/gd/2017/08/23/the-rainbow-colour-map/
I'd like to request either control of the heatmap …
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I was reading the recent paper of "Calculation of absolute molecular entropies and heat capacities made simple" and the higher level DFT calculations are done using TURBOMOLE.
Given that TURBOMOLE is…
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Hello,
I have recently run some simulations with stagline (air_11) with the most recent version of m++, and they crash almost immediately.
I ran the same simulations with a previous m++ that I hav…
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Up to now, we were linking mpp to SU2 by means of:
1.install mpp - with cmake
2.compile mpp - with make
3.configure su2 with linking flags to mpp
4.compile su2 - with make
now SU2 has a new way…
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Hello,
I have lists with size 19100 and 19085 respectively. When I use the RRHO function to do an overlap comparison, I end up with a single item in the output:
```R
> test = RRHO(chimp_rel_rrho,…
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Running RRHO2_initalize on my dataset such as this:
```R
> RRHO2_results = RRHO2_initialize(human_rel_rrho, chimp_rel_rrho, stepsize=100, multipleTesting="BH", labels = c("human","chimp"))
There…
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Hi,
I have performed differential expression analysis for two datasets and now want to compare the overlap between the differentially expressed genes. However I have several doubts/issues regarding t…
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*This is based on an email from @AlirezaMazaheri, who first reported this issue. I'm putting it here and listing as a bug for now.*
I am trying to verify that if I set the thermodynamic state with…
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Here are some data showing some combinations of thermodynamic database with different state model could result in nonzero enthalpies at T=Tref(=298.15 K) for species that have zero heat of formations,…