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The xyz format sometimes specifies atomic charges instead of atomic symbols, e.g.
6 0.0 0.0 0.0
instead of
C 0.0 0.0 0.0
If possible, it would be nice for the parser to be able to cope with this k…
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Although I receive money via Gratipay, I can't give it away. Latest example: payday 165.
I started with a credit of $0.00, received more than enough to cover all the gifts I registered, but the amoun…
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We're waiting on the full dataset (with augmentation via normal mode sampling) to allow us to do complete validation of the ANI model - @lilleswing recommended using gitLFS for distribution.
Thoug…
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How to print out just the atomic partial charges? Maybe this should
be a command-line tool like obgrep?
Reported by: *anonymous
Original Ticket: "openbabel/feature-requests/53":https://sourceforge…
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This is a bit related to #249. I'd like to have a general way to colour the vertices of a surface by some arbitrary function. The immediate use-case is to generate (rather approximate) electrostatic s…
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The `initial_location` of the molecule should be used in the following situations:
* to evaluate the shape values in force computations.
* to assign molecules to cells and to update `Molecule::posi…
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I wanted to play around with `labelprefix` in the newest dev version of 3.4 and found that adding `\newrefcontext[labelprefix=A]` resets all numbers in citations to zero before `\printbibliography`.
…
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Since the CHARMM forcefield only specified patch/residue compatibility with (barely) human-readable comments (see https://github.com/choderalab/openmm-forcefields/pull/1#issuecomment-283505234), we pl…
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Currently we have several battery mods, and if you try to apply another kind of battery mod into a tool, you will get the former mod back.
So can't we just remove the mod without inserting a new mod i…
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The following RCs are available for for https://github.com/phetsims/phet-android-app/issues/16, https://github.com/phetsims/phetcommon/issues/37 and https://github.com/phetsims/vibe/issues/30. I'll co…