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CHARMM force fields not fully validated? #339

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rosemary-mantell-cresset opened this issue Jun 6, 2024 · 0 comments
Open

CHARMM force fields not fully validated? #339

rosemary-mantell-cresset opened this issue Jun 6, 2024 · 0 comments

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@rosemary-mantell-cresset
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Hi,

Regarding this section in the README:

CHARMM: Non-polarizable protein, nucleic acid, and pre-parameterized small molecule force fields available in in the July 2020 CHARMM36 force field release from the Mackerell website. Note that this conversion has not yet been fully validated.

I was just wondering if this was up to date. Is it still the case that the force field XMLs for the CHARMM force field are not fully validated and therefore considered experimental? Will you be doing further validation work?

Thank you,

Rosie

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