Missing some S-H bonds - Githubissues

openforcefield / smirnoff99Frosst

A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format

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Closed bannanc closed 7 years ago

bannanc commented 7 years ago

There is only one S-H parameter in the current smirff99Frosst:

[#16X2:1]-[#1:2]                274.0  1.336   parm99 SH-HS

I think the best solution is to remove the X2 from the parameter above.

davidlmobley commented 7 years ago

Yes, agreed.

bannanc commented 7 years ago

added in pull request #43