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Can you remove the brain image? (or is that image imposed by jcubed)?
Can shorten the text to
The University of Pittsburgh has one of the largest groups of researchers engaged in Theoretical &
Compu…
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Hi Kyle --
Can we please make this error message more informative?
Thanks,
##
Nathan Baker
Laboratory Fellow
Computational and Statistical Analytics Division
Pacific Northwest National Laboratory
…
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from @alanedelman:
We really should think carefully about how the transpose of a vector should dispatch the various `A_*op*_B*` methods. It must be possible to avoid new types and ugly mathematics. F…
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Mainly DataCite ones
DataCite Case Study: [ForestPlots.net at the University of Leeds](http://www.bl.uk/aboutus/stratpolprog/digi/datasets/ForestPlot_CaseStudy_ForBL.pdf)
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Firstly i think you are calculating wrong the potential itself
float lj = 24 \* epsilon *
(2 \* pow(sigr, 12) / (dist \* 1e-10) -
pow(sigr, 6) / (dist \* 1e-10)); // Newton.
i cant find o…
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The first target I will attempt to synthesise is compound 1, this belongs to the triazolopyridine series 4 compounds
( OSM series 4 info http://openwetware.org/wiki/OpenSourceMalaria:Triazolopyrazine…
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本周不安排具体的话题讨论.
但是希望大家简略地扫扫 Issue 22 的剩余内容以及 Issue 20 / 21.
由于Issue 20 / 21 的可选话题都不是很多,计划合在一起进行调查.
同时也给Issue 22的最后一个未讨论话题留个选择的机会.
调查计划在本次线上讨论之后开始.
关于讨论内容,由于我们目前逆着Issue发布的顺序向前阅读,难免有些过时的东西,
所以鼓励大家在讨论的时…
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Do we need to maintain our own XYZ writer since OpenBabel already does that? Depending on OpenBabel for that will also give us a multitude of other formats not specific to computational chemistry.
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Let us document some key words for JuliaQuantum projects. Comment below if anything is missing or categorized badly or improper. Features have been implemented should also documented here. Details ca…
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Dear Prof. Mobley,
I run a TI analysis with AMBER and I installed and I am trying to use your alchemical_analysis.py script for the example that comes with the with it, from the sampes/amber director…