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### Bug summary
i am running multi trajectory mmpbsa calculations using gmx_MMPBSA. i keep getting this error
### Terminal output
```bash
$ gmx_MMPBSA -O -i mmpbsa.in -cs mmpbsa.tpr -ci index_c.ndx…
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there are a lot of tools that parse LaTeX, but unsure of how easy it is to reliably extract logical groupings of TeX.
To narrow the scope of the survey, exclude tools that rely on conversion to so…
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The idea is to converge on definition of these words according to our respective scientific domains. At this point it is not even sure that all words are relevant to all domains and this may also depe…
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All the excitation energies by me are vertical.
For GAMESS B3LYP optimized non-planar styrene, EOMCCSD(6-31+G*) gives /eV (8 states using symmetry A, macOS 2020R1 binarry, 6 states using the compile…
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This issue will collect all feedback submitted via the feedback form at the end of each tutorial
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Results have been [aggregated](https://nbviewer.jupyter.org/github/bebatut/galaxy-training-m…
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I was wondering if there have been any academic publications related to this work? Reading such a paper would greatly help me understand the methods and context in more depth.
Thank you for your ti…
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When I run xtalop CLI in a bash script:
xtalopt --cli --input-file xtalopt.in
it seems it never ends even if all the searches defined in the input file have been completed. From the user guide, "…
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Hello,
I would like to propose a new CTV named CompositionalData. The CTV is about packages dedicated to compositional data analysis.
The relevant github link is
https://github.com/statlink/Com…
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表格检测
>哪些区域是表格 哪些不是(是文本、图表)
表格结构识别
>哪些是表名、标题、表头、行和列、单元格网格结构
表格数据语义提取
> table interpretation: rediscovering the meaning of the
tabular structure. This includes:
(a) functional analysis: deter…
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As we also want to include a molecular builder at some point we also will need the functionality to export those geometries.
xyz file formats are one of the most used file formats for molecules in th…