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[DOCS] Document HMR virtual site limitation #1055

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IAlibay opened this issue Sep 19, 2024 · 0 comments
Open

[DOCS] Document HMR virtual site limitation #1055

IAlibay opened this issue Sep 19, 2024 · 0 comments
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documentation Improvements or additions to documentation openmm

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@IAlibay
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IAlibay commented Sep 19, 2024

Description

Virtual sites are not currently allowed when doing HMR, however there is no documentation at the "to_openmm_system" docstring level (or elsewhere as far as I can tell). This means you have to encounter the error to know the limitation.

if system.getNumParticles() != interchange.topology.n_atoms:
raise UnsupportedExportError(
"Hydrogen mass repartitioning with virtual sites present, even on "
" rigid water, is not yet supported.",
)

The ask

A little bit more docstring docs here:

The mass to use for hydrogen atoms if not present in the topology. If non-trivially different
than the default value, mass will be transferred from neighboring heavy atoms.

@mattwthompson mattwthompson added the documentation Improvements or additions to documentation label Sep 20, 2024
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