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[MINUIT2](https://root.cern.ch/root/html534/guides/users-guide/MathLibraries.html#minuit2-package) is the popular minimisation library developed at CERN ([www.cern.ch](www.cern.ch) and used in High En…
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Hi,
I have been running into a consistent performance issue within `BioSimSpace` whenever system manipulation is concerned (e.g. instantiation, addition, iteration through molecules etc.). While th…
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Thank you to everyone for your feedback. This consultation provided good contribution from participants and provided important feedback now and into future aspects of the standards.
The final deci…
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### Describe your issue.
I have a weird issue with `minimize()`, or I understand the tolerance parameters wrong. The documentation is unclear on this, but I assume the stop condition is fulfilled i…
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Hi,
I'm attempting to use BioSimSpace to simulate an amber system which I obtained from [this](https://doi.org/10.1021/acs.jpcb.6b03296) paper (supplementary files -> ligand 3K, complex) using GRO…
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### Description
I use vimtex detect mathzone in ultisnips, and I try to do this for markdown too.
But strange thing is, the `vimtex#syntax#in_mathzone` function is loaded, but it always return 0.
…
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Trying to run the program with ethylbenzene (smiles: CCc1ccccc1) and Carbon experimental data:
PyDP4.py -f mmff -w gnomesw -s chloroform -m t --Smiles ./ebb.smiles ./exper/test/
```
Running Tin…
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Hi all,
With the attached files, running "sire_python /path/to/somd-freenrg.py -C Config.cfg" behaves rather oddly. In the output I get
```
=====================================================…
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I have not had time to prove this via a minimisation but this came [from a discussion on discord](https://discord.com/channels/632277896739946517/632278585700384799/889912467755520061) and @djspiewak …
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The aarch builds on https://github.com/MacPython/scipy-wheels have two failures currently:
```
=========================== short test summary info ============================
FAILED optimize/tes…