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Acellera / htmd

HTMD: Programming Environment for Molecular Discovery
https://software.acellera.com/docs/latest/htmd/index.html
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faster equilibration.write() #1022

Closed alejandrovr closed 2 years ago

alejandrovr commented 2 years ago

For very large systems, writing the equilibration folder takes a really long time, probably due to some of the sanity checks that are performed (cis peptide bonds). Could we make these checks an option?

stefdoerr commented 2 years ago

We could, but how many systems are you preparing that this is an issue though.

alejandrovr commented 2 years ago

Actually quite often, any system involving membranes. In general, it also feels unnecessary to double check.

stefdoerr commented 2 years ago

https://github.com/Acellera/htmd/commit/d22e1844b5251855d743637f36fd2b5aac8861b7 Go wild