polyply_1.0
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marrink-lab
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Docstrings need to either be added or put into proper format
Why? _Originally posted by @pckroon in https://github.com/marrink-lab/polyply_1.0/pull/151#discussion_r716620237_
Consider making `root` a propery with a getter and a setter. _Originally posted by @pckroon in https://github.com/marrink-lab/polyply_1.0/pull/151#discussion_r716623721_
Currently the "from_itp" label has to be added when dealing with reading in itp files and matching them onto residue graphs.
To test the library test, it would be good to have an example that fails to check that we don't have false positives.
Currently you can either give coordinates of molecules and then they are kept fixed and not moved or generate coordinates of molecules. However, it would come in handy to be...
There are quite a few test_molecules and test_systems. Some of those can probably be imported form a single helper file and be the same system. This is some maintenance that...
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Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates