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We would be interested in incorporating and running the GROMOS force field in OpenMM. The GROMOS force field was parametrized using the reaction-field (RF) method to account for the electrostatic inte…
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I am encountering a bit of strange behavior with the Transpiler recently. It always happens after activeRepos gets reloaded. Basically the problem is that after pull all, the transpiler freezes, and …
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### Solution to issue cannot be found in the documentation.
- [X] I checked the documentation.
### Issue
Existing AmberTools 23 binaries (or at least `antechamber`) crash on macOS 13 where they wou…
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The authors present a python PB solver based on a fast multipole method library and a Galerkin boundary element method package. The method integrates a python interface with optimized computational ke…
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This a list of elements or functional groups that we currently don't cover with smirnoff99Frosst. I'm not necessarily suggesting we "should" or need to include anything listed here. This is a list of …
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I would like to define a nitrogen molecule with charges derived from the [TraPPE]( https://doi.org/10.1002/aic.690470719) force field. In this setup, point charges of -0.482e are placed on the two nit…
qlx17 updated
4 months ago
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If the rules are:
* order of atoms in topology schema is absolute and may not be reshuffled and
* lists are inherently ordered
then array fields like "masses" are fine b/c atoms are in order.…
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topic: earthquake
earthquake 0.481185
magnitude 0.195103
occurred 0.096779
earthquakes 0.096680
quake 0.095124
intensity 0.091100
damage 0.089188
epicen…
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For this assignment, we'll use data stories from [Reuters Graphics](https://www.reuters.com/graphics/).
Select a story that you like, study it carefully and redesign it. Specifically I want you to …
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@chrisjsewell 's graphviz PR #2596 needs to know which "short description" should be shown for a given AiiDA node.
It makes sense that this information be provided by the node itself rather than e.…