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# Motivation
The current implementation of tools works for fast toy calculations, but scientifically relevant calculations in chemistry and materials science often make tradeoffs between compute cost…
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Hi everyone,
I am here to see if there is any plan/interest developing lessons in chemistry and materials science related exercises.
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Hello,
I was wondering if I can use AutoDock-Vina for docking between proteins and peptides.If not, do you have other suggestions?
Best Regards
Soodabeh
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Provide a complete walk-through for building a configuration file for an application, discussing advantages and disadvantages of certain data structures, would also be a good choice for a tutorial. I …
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Thank you for making the code public and helping with the target value scaling last time!
Looking at the source code I've now discovered that you are using the QM9 atom features as-is. However, you…
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Hello!
I'm looking for a keywords highlighting feature.
Such as INFO, ERROR, successful.
And that it should work on all terminal output. That is, not through bashrc.
mobaxterm has this functi…
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Thanks for your help with earlier issues. Thought I would mention that some complementary work is now published (disclaimer: our work):
> Baird, S. G.; Homer, E. R.; Fullwood, D. T.; Johnson, O. K. F…
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Hi everyone,
I am Khanh Nguyen, I am a master student in Pharmaceutical Sciences and my supervisor is Dr. Thomas Velenosi. Our lab's research focuses on the study of metabolic biomarkers and lipid…
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One issue that I need to address in resolving problems with the cosmology runs and in merging in the RT is the unit system. This issue could affect others, so I thought I'd describe what I'm thinking…