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**Is your feature request related to a problem? Please describe.**
Given `exatomic.Universe` object, it would be really convenient to be able to perform molecular mechanics. A simple, universal way t…
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The PDB distributes an exhaustive list of the molecules contained in the database, including all monomers from biomolecules and all ligands. That list is available at http://www.wwpdb.org/data/ccd in …
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A nice feature of atomate2 is the universal workflows which can be run using multiple DFT calculators (e.g., elastic, phonon, defect workflows). As the number of DFT codes grows (currently including V…
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`ElasticMaker` shouldn't use submaker as default factory otherwise `chgnet` will be required to be installed as dependency
https://github.com/materialsproject/atomate2/blob/313f8098d58e3afcebd89…
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Hello,
I am interested in molecular dynamic simulations for systems other than proteins/membranes, etc.
Specifically, I want to run simulations for system like carbon nanostructures or boron-ni…
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While pulling together various disparate forcefields I've occasionally been bitten by missing parameters going unnoticed for some time, causing (for example) particular hydrogens to go floating off. I…
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I am a new Postdoc in Mike Gilson’s lab and, as @jchodera mentioned in an earlier post #2033 , I will work on the development of polarizable force fields. We would like to work with OpenMM and have a…
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**Is your feature request related to a problem? Please describe.**
It would be great if one could select all lipids in a Universe by a common keyword, e.g. `lipid` just like one can select all protei…
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In order to ensure we are not forgetting some very important usecase in the trajectories endpoint specification (#377), and also to be able to then test the implementation when it's ready, it's useful…