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https://open-forcefield-toolkit.readthedocs.io/en/topology/smirnoff.html lists a number of open questions raised by @jchodera (and relevant to @j-wags ) on the SMIRNOFF format spec. I'll give draft an…
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[Poster_Vikrant.docx](https://github.com/vikrantvijaywadkar/vicky/files/15186113/Poster_Vikrant.docx)
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### Problem
Hi, we started recording chemical compositons to food and colour additive lists used in food in our open source chemical knowledge graph.
We recorded chemical lists of a Mango:
htt…
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The workflow we've been using with OPLS doesn't work for most forcefields. In Amber, for example, non-bonded VdW and bonded interactions are specified through atomtyping but partial charges are assign…
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This thread breaks out the discussion from #31 into a separate thread about how we should handle residue replacement.
I would like to propose we work toward having pdbfixer use three possible modes f…
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**Submitting author:** @jpcurbelo (Jesus P. Curbelo)
**Repository:** https://github.com/lucaskorol21/GO-RXR
**Branch with paper.md** (empty if default branch):
**Version:** v1.0.2
**Editor:** @zhubon…
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**Introduction**
China has emerged as a global leader in manufacturing, particularly in plastic injection molding. The country's ability to produce high-quality, cost-effective plastic components has…
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A core-toolbar inside of core-header-panel is pinned to the top of the page when scrolling, but the address bar doesn't auto-hide. the polymer-project website works, but they appear to use their own c…
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Dear All,
tracking things down, like the expected hydroperoxide decomposition, I found that apparently the liquid_oxidation kinetics groups are not considered when RMG runs as it only searches throug…
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**Description:**
It would be nice to have access to this from the cartridge and the Java wrappers (so we could, e.g. create a KNIME node for it).