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@ocefpaf, I know you don't have time to work on pyCO2 on your own. God knows where you even find the time to do everything you already do!
I wanted to ask if an offer to help out would make a differe…
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I'm running into an error with this code:
``` python
# Generate ffxml file contents for parmchk-generated frcmod output.
leaprc = StringIO("parm = loadamberparams gaff.dat")
import parmed…
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Methylation would be nice if it were added. More tools are coming up in that area now.
`Error: Invalid value for "--category": invalid choice: Methylation. (choose from Assembly, ChIP-seq, Combinator…
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Hi @Luthaf , I'm a developer of python packages for computational chemistry and, just like you I was looking into julia and rust for high performance candidates for some tasks (such as molecular simul…
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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…