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Missing some S-H bonds #31

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bannanc opened this issue Mar 28, 2017 · 2 comments
Closed

Missing some S-H bonds #31

bannanc opened this issue Mar 28, 2017 · 2 comments

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@bannanc
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bannanc commented Mar 28, 2017

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.
@bannanc bannanc mentioned this issue Mar 28, 2017
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@davidlmobley
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Yes, agreed.

@bannanc
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bannanc commented Apr 5, 2017

added in pull request #43

@bannanc bannanc closed this as completed Apr 5, 2017
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@davidlmobley @bannanc