openff-interchange
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openforcefield
A project (and object) for storing, manipulating, and converting molecular mechanics data.
From an already-existing complex, potentially with charges provided for the receptor but not the ligand.
**Under construction** - Is it safe to assume two isomorphic molecules are parametrized identically? **Yes** - Without this, each i.e. solvent molecule would need its own `[ molecule ]` directive,...
As far as I can tell, there's no way to use sander to get single-point energies from a system with bond constraints and _not_ have a constraint algorithm applied. This...
While working in #365, I found ```python3 def make_m_nmers(m: int, n: int) -> "Interchange": """Return an Interchange object containing `m` alkanes of size `n` carbons.""" from openff.evaluator.utils.packmol import pack_box molecule...
* There probably needs to be [a way](https://github.com/openforcefield/openff-interchange/pull/385#discussion_r799109858) to specify which other handlers are required
This might be a good early use case for custom parameter handlers / plugins. It should look similar to a harmonic angle handler but with a different functional form. Exporting...
## Description Is there a reason that tests are split across different submodules (e.g. `energy_tests`, `interoperability_tests`, `unit_tests`) rather than just grouping them under a single `tests` submodule as is common...
In various store_matches methods, parameter_handler.find_matches is called with default arguments. I want to do bad hacky things with Interchange and it'd be lovely if kwargs could be passed in. If...
Today @j-wags and I discussed a "using OpenFF force field" flowchart, which is more or less a subset of the "how we develop force fields" diagram that's in public-facing talks.
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A project (and object) for storing, manipulating, and converting molecular mechanics data.